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

• ChemBase编号: 330316
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: n1c(c(C(=O)NCCNc2cnccc2)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NCCNc1cccnc1
• InChI: InChI=1S/C17H16N6O2/c24-16(21-9-8-19-12-4-3-6-18-10-12)13-11-22-15(23-17(13)25)14-5-1-2-7-20-14/h1-7,10-11,19H,8-9H2,(H,21,24)(H,22,23,25)
• InChIKey: ICVXNQYRFSHJOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.621609
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.3998486
• LogD (pH = 7.4): 1.6734074
• Log P: 1.6791655
• 摩尔折射率: 103.9999 cm^3
• 极化性: 34.906807 Å^3
• 极化表面积: 112.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.37
• LOG S: -2.65
• 极化表面积: 112.92 Å^2
• 可自由旋转的化学键: 6