2-amino-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 643469
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1c(nc(nc1)N)C)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C16H18N6O2/c1-9-11(8-19-15(17)20-9)14(23)18-7-10-4-5-12-13(6-10)22(3)16(24)21(12)2/h4-6,8H,7H2,1-3H3,(H,18,23)(H2,17,19,20)
• InChIKey: DGAXVNQNZCVADC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-4-methylpyrimidine-5-carboxamide
• 别名: 2-amino-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.08678
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08986441
• LogD (pH = 7.4): 0.09189151
• Log P: 0.0919175
• 摩尔折射率: 90.7165 cm^3
• 极化性: 32.874058 Å^3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.22
• 极化表面积: 107.83 Å^2
• 可自由旋转的化学键: 3