1-({1-[4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 457217
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(C(=O)N2CC(CN3C(=O)CCC3)CCC2)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)C(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C20H23N5O3/c26-17-6-3-8-24(17)12-14-4-2-9-25(13-14)20(28)16-11-22-18(23-19(16)27)15-5-1-7-21-10-15/h1,5,7,10-11,14H,2-4,6,8-9,12-13H2,(H,22,23,27)
• InChIKey: PWRGIUPXQVCJCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-yl}methyl)pyrrolidin-2-one
• 别名: 1-({1-[(4-hydroxy-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]piperidin-3-yl}methyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 10.742675
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4039818
• LogD (pH = 7.4): 1.411664
• Log P: 1.4119586
• 摩尔折射率: 114.4795 cm^3
• 极化性: 39.561676 Å^3
• 极化表面积: 99.52 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: 6
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.92
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 4