4-hydroxy-2-(pyridin-3-yl)-N-[2-(pyridin-4-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 439076
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: n1c(c(C(=O)NCCc2ccncc2)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCCc1ccncc1
• InChI: InChI=1S/C17H15N5O2/c23-16(20-9-5-12-3-7-18-8-4-12)14-11-21-15(22-17(14)24)13-2-1-6-19-10-13/h1-4,6-8,10-11H,5,9H2,(H,20,23)(H,21,22,24)
• InChIKey: UBKABEPIRIAIFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(pyridin-3-yl)-N-[2-(pyridin-4-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(pyridin-3-yl)-N-[2-(pyridin-4-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-pyridin-3-yl-N-(2-pyridin-4-ylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.7519245
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8156033
• LogD (pH = 7.4): 1.9387935
• Log P: 1.9408526
• 摩尔折射率: 99.4567 cm^3
• 极化性: 33.749 Å^3
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.75
• LOG S: -0.88
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 5