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

• ChemBase编号: 648875
• 分子式: C16H13N5O2
• 平均质量: 307.30672
• 单一同位素质量: 307.10692468
• SMILES: n1c(c(C(=O)NCc2ncccc2)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCc1ccccn1
• InChI: InChI=1S/C16H13N5O2/c22-15(20-9-12-5-1-2-7-18-12)13-10-19-14(21-16(13)23)11-4-3-6-17-8-11/h1-8,10H,9H2,(H,20,22)(H,19,21,23)
• InChIKey: PUSNMPOBJRWCDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.743041
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.799605
• LogD (pH = 7.4): 1.8251344
• Log P: 1.8256636
• 摩尔折射率: 94.1795 cm^3
• 极化性: 31.90981 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