2-(pyridin-2-yl)-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 586078
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(C(=O)N2CCC(C(=O)N3CCCC3)CC2)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C20H23N5O3/c26-18-15(13-22-17(23-18)16-5-1-2-8-21-16)20(28)25-11-6-14(7-12-25)19(27)24-9-3-4-10-24/h1-2,5,8,13-14H,3-4,6-7,9-12H2,(H,22,23,26)
• InChIKey: HKUPVAMGSDGOIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-yl)-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(pyridin-2-yl)-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-pyridin-2-yl-5-{[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.61316
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9094789
• LogD (pH = 7.4): 1.9092562
• Log P: 1.909515
• 摩尔折射率: 114.3092 cm^3
• 极化性: 39.56826 Å^3
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.21
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 3