4-{[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]amino}pyrimidine-5-carboxylic acid

• ChemBase编号: 516673
• 分子式: C14H13N5O2
• 平均质量: 283.28532
• 单一同位素质量: 283.10692468
• SMILES: n1c([nH]c2c1ccc(c2)CNc1c(C(=O)O)cncn1)C
• Canonical SMILES: OC(=O)c1cncnc1NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C14H13N5O2/c1-8-18-11-3-2-9(4-12(11)19-8)5-16-13-10(14(20)21)6-15-7-17-13/h2-4,6-7H,5H2,1H3,(H,18,19)(H,20,21)(H,15,16,17)
• InChIKey: BWBBDXLRQJRYNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]amino}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]amino}pyrimidine-5-carboxylic acid
• 别名: 4-{[(2-methyl-1H-benzimidazol-6-yl)methyl]amino}pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5117464
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.23384431
• LogD (pH = 7.4): -0.99032587
• Log P: -0.18461694
• 摩尔折射率: 78.4496 cm^3
• 极化性: 29.520166 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.85
• LOG S: -2.68
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 4