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

• ChemBase编号: 345640
• 分子式: C15H15N7O2
• 平均质量: 325.3253
• 单一同位素质量: 325.12872276
• SMILES: n1(c(nnc1)CCNc1nc(c2cc(C(=O)O)ccn2)ccn1)C
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCc1nncn1C
• InChI: InChI=1S/C15H15N7O2/c1-22-9-19-21-13(22)4-7-18-15-17-6-3-11(20-15)12-8-10(14(23)24)2-5-16-12/h2-3,5-6,8-9H,4,7H2,1H3,(H,23,24)(H,17,18,20)
• InChIKey: ARSRXELYMQDKQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.7275472
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.6669915
• LogD (pH = 7.4): -3.1068392
• Log P: -0.37190363
• 摩尔折射率: 89.0603 cm^3
• 极化性: 32.992287 Å^3
• 极化表面积: 118.71 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2
• Log P: 0.11
• LOG S: -2.98
• 极化表面积: 118.71 Å^2