(2S)-2-({1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-1H-pyrazol-4-yl}formamido)-4-methylpentanamide

• ChemBase ID: 700912
• Molecular Formular: C24H26N6O4
• Molecular Mass: 462.50104
• Monoisotopic Mass: 462.20155334
• SMILES: n1(c(c(C(=O)N[C@H](C(=O)N)CC(C)C)cn1)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C24H26N6O4/c1-13(2)9-18(22(25)31)28-23(32)16-11-27-30(21(16)14-3-4-14)24-26-8-7-17(29-24)15-5-6-19-20(10-15)34-12-33-19/h5-8,10-11,13-14,18H,3-4,9,12H2,1-2H3,(H2,25,31)(H,28,32)/t18-/m0/s1
• InChIKey: HPVXVQODAVMGHR-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-1H-pyrazol-4-yl}formamido)-4-methylpentanamide
• IUPAC Traditional name: (2S)-2-({1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazol-4-yl}formamido)-4-methylpentanamide
• Synonyms: N~2~-({1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-1H-pyrazol-4-yl}carbonyl)-L-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.532068
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.6622043
• LogD (pH = 7.4): 2.662211
• Log P: 2.6622112
• Molar Refractivity: 123.9536 cm^3
• Polarizability: 48.204674 Å^3
• Polar Surface Area: 134.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 2.03
• LOG S: -4.45
• Polar Surface Area: 134.25 Å^2
• Rotatable Bonds: 7