2-(4-{[(3R)-3-aminopyrrolidin-1-yl]methyl}phenyl)-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 717630
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN2C[C@@H](CC2)N)cc1
• Canonical SMILES: N[C@@H]1CCN(C1)Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1
• InChI: InChI=1S/C20H24N6O/c21-17-6-10-25(14-17)13-15-2-4-16(5-3-15)20-23-18(12-19(27)24-20)7-11-26-9-1-8-22-26/h1-5,8-9,12,17H,6-7,10-11,13-14,21H2,(H,23,24,27)/t17-/m1/s1
• InChIKey: QTDLYWSJLOOLJC-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(3R)-3-aminopyrrolidin-1-yl]methyl}phenyl)-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[(3R)-3-aminopyrrolidin-1-yl]methyl}phenyl)-6-[2-(pyrazol-1-yl)ethyl]-3H-pyrimidin-4-one
• 别名: 2-(4-{[(3R)-3-aminopyrrolidin-1-yl]methyl}phenyl)-6-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5545204
• LogD (pH = 7.4): -1.5487511
• Log P: -0.24706084
• 摩尔折射率: 118.0076 cm^3
• 极化性: 40.17895 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.973125

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.43
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 6