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

• ChemBase编号: 539509
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: n1c([nH]c2c1cccc2)CCNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H16N6O2/c26-18(27)12-5-8-20-16(11-12)15-6-9-21-19(25-15)22-10-7-17-23-13-3-1-2-4-14(13)24-17/h1-6,8-9,11H,7,10H2,(H,23,24)(H,26,27)(H,21,22,25)
• InChIKey: KPCIHLQROQCIRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6748142
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.6800165
• LogD (pH = 7.4): -0.47951972
• Log P: 0.75146866
• 摩尔折射率: 99.9031 cm^3
• 极化性: 39.579178 Å^3
• 极化表面积: 116.68 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: 2.22
• LOG S: -3.72
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 6