1-({1-[6-(pyrimidin-5-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 440489
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(c2cncnc2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)c1cncnc1
• InChI: InChI=1S/C20H23N5O2/c26-19-2-1-7-25(19)13-15-5-8-24(9-6-15)20(27)16-3-4-18(23-12-16)17-10-21-14-22-11-17/h3-4,10-12,14-15H,1-2,5-9,13H2
• InChIKey: LXOAJWLCGIQOIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(pyrimidin-5-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(pyrimidin-5-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-({1-[(6-pyrimidin-5-ylpyridin-3-yl)carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.10422459
• LogD (pH = 7.4): 0.104432665
• Log P: 0.10443532
• 摩尔折射率: 101.637 cm^3
• 极化性: 39.598923 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.14
• LOG S: -2.2
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4