1-{4-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 753639
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: N1(C[C@@H]([C@H](C1)Nc1nc(ncc1)C)C1CC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: Cc1nccc(n1)N[C@H]1CN(C[C@@H]1C1CC1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H29N5O/c1-13-20-8-5-19(21-13)22-18-12-24(11-17(18)15-3-4-15)16-6-9-23(10-7-16)14(2)25/h5,8,15-18H,3-4,6-7,9-12H2,1-2H3,(H,20,21,22)/t17-,18+/m1/s1
• InChIKey: QPRFKQANQQLVQL-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]piperidin-1-yl}ethanone
• Synonyms: N-[(3R*,4S*)-1-(1-acetyl-4-piperidinyl)-4-cyclopropyl-3-pyrrolidinyl]-2-methyl-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.951847
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2966561
• LogD (pH = 7.4): -1.2386558
• Log P: 0.7853167
• Molar Refractivity: 99.9258 cm^3
• Polarizability: 37.772327 Å^3
• Polar Surface Area: 61.36 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: 1.61
• LOG S: -3.08
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4