2-(2-{[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 654476
• 分子式: C17H17N7O2
• 平均质量: 351.36258
• 单一同位素质量: 351.14437282
• SMILES: c1(ncnn1C)C(C1CC1)Nc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NC(c1ncnn1C)C1CC1
• InChI: InChI=1S/C17H17N7O2/c1-24-15(20-9-21-24)14(10-2-3-10)23-17-19-7-5-12(22-17)13-8-11(16(25)26)4-6-18-13/h4-10,14H,2-3H2,1H3,(H,25,26)(H,19,22,23)
• InChIKey: HVVMEGKZEYVEOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[cyclopropyl(2-methyl-1,2,4-triazol-3-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6615577
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.315963
• LogD (pH = 7.4): -1.755461
• Log P: 1.2631612
• 摩尔折射率: 106.058 cm^3
• 极化性: 36.007847 Å^3
• 极化表面积: 118.71 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: 7
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.33
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 6