N-[(3R,4S)-4-cyclopropyl-1-(oxane-4-carbonyl)pyrrolidin-3-yl]-2,5,6-trimethylpyrimidin-4-amine

• ChemBase ID: 849700
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C(=O)C2CCOCC2)C[C@@H]([C@@H](Nc2nc(nc(c2C)C)C)C1)C1CC1
• Canonical SMILES: Cc1nc(N[C@H]2CN(C[C@@H]2C2CC2)C(=O)C2CCOCC2)c(c(n1)C)C
• InChI: InChI=1S/C20H30N4O2/c1-12-13(2)21-14(3)22-19(12)23-18-11-24(10-17(18)15-4-5-15)20(25)16-6-8-26-9-7-16/h15-18H,4-11H2,1-3H3,(H,21,22,23)/t17-,18+/m1/s1
• InChIKey: VPDCHKXSFFRHRI-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(oxane-4-carbonyl)pyrrolidin-3-yl]-2,5,6-trimethylpyrimidin-4-amine
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(oxane-4-carbonyl)pyrrolidin-3-yl]-2,5,6-trimethylpyrimidin-4-amine
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-pyrrolidinyl]-2,5,6-trimethyl-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.251516
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41408983
• LogD (pH = 7.4): 1.6470835
• Log P: 1.7559403
• Molar Refractivity: 102.8581 cm^3
• Polarizability: 38.635204 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -3.61
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4