2-(2-{[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 642052
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: n1c(cc(nc1C)CCNc1nc(c2cc(C(=O)O)ccn2)ccn1)O
• Canonical SMILES: Oc1cc(CCNc2nccc(n2)c2nccc(c2)C(=O)O)nc(n1)C
• InChI: InChI=1S/C17H16N6O3/c1-10-21-12(9-15(24)22-10)3-6-19-17-20-7-4-13(23-17)14-8-11(16(25)26)2-5-18-14/h2,4-5,7-9H,3,6H2,1H3,(H,25,26)(H,19,20,23)(H,21,22,24)
• InChIKey: LWQVLHOFBZVTOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6796377
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 0.048172798
• LogD (pH = 7.4): -1.4294047
• Log P: 1.5855265
• 摩尔折射率: 94.7265 cm^3
• 极化性: 35.87599 Å^3
• 极化表面积: 134.01 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: 8
• 质子供体: 3
• Log P: -0.24
• LOG S: -2.87
• 极化表面积: 134.01 Å^2
• 可自由旋转的化学键: 6