1-[2-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 318072
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(Cc2cnc(nc2)c2ncccc2)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H27N5O/c27-20-8-5-12-25(20)13-9-18-6-2-4-11-26(18)16-17-14-23-21(24-15-17)19-7-1-3-10-22-19/h1,3,7,10,14-15,18H,2,4-6,8-9,11-13,16H2
• InChIKey: ICDBAGAXTNWYRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(1-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-2-piperidinyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.87570786
• LogD (pH = 7.4): 0.9146809
• Log P: 1.9074625
• 摩尔折射率: 116.0104 cm^3
• 极化性: 41.302967 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.07
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6