N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 822787
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: n1c(cc(nc1C)CCNC(=O)c1cnc(nc1)c1cnccc1)O
• Canonical SMILES: Oc1cc(CCNC(=O)c2cnc(nc2)c2cccnc2)nc(n1)C
• InChI: InChI=1S/C17H16N6O2/c1-11-22-14(7-15(24)23-11)4-6-19-17(25)13-9-20-16(21-10-13)12-3-2-5-18-8-12/h2-3,5,7-10H,4,6H2,1H3,(H,19,25)(H,22,23,24)
• InChIKey: FWXTZBSKVJQXTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.974497
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1783463
• LogD (pH = 7.4): 1.1865631
• Log P: 1.1866806
• 摩尔折射率: 102.3245 cm^3
• 极化性: 34.63606 Å^3
• 极化表面积: 113.78 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: 7
• 质子供体: 2
• Log P: -1.16
• LOG S: -1.97
• 极化表面积: 113.78 Å^2
• 可自由旋转的化学键: 5