N-[2-({2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}amino)ethyl]pyridine-3-carboxamide

• ChemBase编号: 747885
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(nc(cc(n1)C)NCCNC(=O)c1cnccc1)Nc1cc(O)ccc1
• Canonical SMILES: Cc1cc(NCCNC(=O)c2cccnc2)nc(n1)Nc1cccc(c1)O
• InChI: InChI=1S/C19H20N6O2/c1-13-10-17(21-8-9-22-18(27)14-4-3-7-20-12-14)25-19(23-13)24-15-5-2-6-16(26)11-15/h2-7,10-12,26H,8-9H2,1H3,(H,22,27)(H2,21,23,24,25)
• InChIKey: FWEKGVYJTUOWMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}amino)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-({2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}amino)ethyl]pyridine-3-carboxamide
• 别名: N-[2-({2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}amino)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 9.6308565
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.5448606
• LogD (pH = 7.4): 1.6373043
• Log P: 1.7218525
• 摩尔折射率: 104.1414 cm^3
• 极化性: 38.002537 Å^3
• 极化表面积: 112.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.19
• LOG S: -2.81
• 极化表面积: 112.06 Å^2
• 可自由旋转的化学键: 7