4-hydroxy-2-(pyridin-3-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 794159
• 分子式: C16H13N5O2
• 平均质量: 307.30672
• 单一同位素质量: 307.10692468
• SMILES: n1c(c(C(=O)NCc2ccncc2)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCc1ccncc1
• InChI: InChI=1S/C16H13N5O2/c22-15(20-8-11-3-6-17-7-4-11)13-10-19-14(21-16(13)23)12-2-1-5-18-9-12/h1-7,9-10H,8H2,(H,20,22)(H,19,21,23)
• InChIKey: SCOYELVFNLSZCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.746714
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5479776
• LogD (pH = 7.4): 1.664609
• Log P: 1.666553
• 摩尔折射率: 94.7017 cm^3
• 极化性: 31.908733 Å^3
• 极化表面积: 100.89 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: 2
• Log P: 0.82
• LOG S: -0.84
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 4