1-[2-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 411278
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)CCC1)CCC1CCN(Cc2cnc(nc2)c2ncccc2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H27N5O/c27-20-5-3-10-26(20)13-8-17-6-11-25(12-7-17)16-18-14-23-21(24-15-18)19-4-1-2-9-22-19/h1-2,4,9,14-15,17H,3,5-8,10-13,16H2
• InChIKey: XPMIEFRAKITPBU-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-4-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(1-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-4-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): -1.0756962
• LogD (pH = 7.4): 0.7091461
• Log P: 1.7872334
• 摩尔折射率: 116.2608 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: 1.11
• LOG S: -2.81
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6