2-(2-{[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 630790
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: n1c([nH]c2c1c(ccc2)C)CNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H16N6O2/c1-11-3-2-4-14-17(11)25-16(23-14)10-22-19-21-8-6-13(24-19)15-9-12(18(26)27)5-7-20-15/h2-9H,10H2,1H3,(H,23,25)(H,26,27)(H,21,22,24)
• InChIKey: GUVPXTMGNGDKLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[(4-methyl-1H-benzimidazol-2-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6563144
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.87502545
• LogD (pH = 7.4): -0.5294388
• Log P: 1.0846022
• 摩尔折射率: 100.2449 cm^3
• 极化性: 39.57951 Å^3
• 极化表面积: 116.68 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: 6
• 质子供体: 3
• Log P: 2.48
• LOG S: -3.94
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 5