2-(3-{[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl}phenyl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one

• ChemBase编号: 690644
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: [nH]1c(nc2c(c1=O)CCC2)c1cc(CN2C(Cc3cnccc3)CCC2)ccc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCC2)c1cccc(c1)CN1CCCC1Cc1cccnc1
• InChI: InChI=1S/C24H26N4O/c29-24-21-9-2-10-22(21)26-23(27-24)19-7-1-5-18(13-19)16-28-12-4-8-20(28)14-17-6-3-11-25-15-17/h1,3,5-7,11,13,15,20H,2,4,8-10,12,14,16H2,(H,26,27,29)
• InChIKey: HCFWUWRBTOYIPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl}phenyl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• IUPAC传统名: 2-(3-{[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl}phenyl)-3H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• 别名: 2-(3-{[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl}phenyl)-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 8.853227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14272812
• LogD (pH = 7.4): 1.282367
• Log P: 2.4763641
• 摩尔折射率: 115.8828 cm^3
• 极化性: 43.912712 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.18
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5