N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 335706
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1c(n(c2c1cc(CNC(=O)c1cnc(nc1)CC)cc2)C)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C17H19N5O/c1-4-16-18-9-13(10-19-16)17(23)20-8-12-5-6-15-14(7-12)21-11(2)22(15)3/h5-7,9-10H,4,8H2,1-3H3,(H,20,23)
• InChIKey: JJNQIBIUSKTRMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2-ethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-2-ethylpyrimidine-5-carboxamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-2-ethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.139218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0482845
• LogD (pH = 7.4): 1.6908333
• Log P: 1.7128674
• 摩尔折射率: 88.8092 cm^3
• 极化性: 34.249794 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.75
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4