2-(2-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 390303
• 分子式: C18H14N8O2
• 平均质量: 374.35616
• 单一同位素质量: 374.12397173
• SMILES: n1(c(nnn1)CNc1nc(c2cc(C(=O)O)ccn2)ccn1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C18H14N8O2/c27-17(28)12-6-8-19-15(10-12)14-7-9-20-18(22-14)21-11-16-23-24-25-26(16)13-4-2-1-3-5-13/h1-10H,11H2,(H,27,28)(H,20,21,22)
• InChIKey: LOHBTKAGRZXDMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6638505
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -0.012379624
• LogD (pH = 7.4): -1.4518858
• Log P: 1.5659081
• 摩尔折射率: 103.2281 cm^3
• 极化性: 38.837975 Å^3
• 极化表面积: 131.6 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: 2
• Log P: 1.95
• LOG S: -3.6
• 极化表面积: 131.6 Å^2
• 可自由旋转的化学键: 6