2-ethyl-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 771631
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c([nH]c2c1ccc(c2)OC)CNC(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1nc2c([nH]1)cc(cc2)OC
• InChI: InChI=1S/C16H17N5O2/c1-3-14-17-7-10(8-18-14)16(22)19-9-15-20-12-5-4-11(23-2)6-13(12)21-15/h4-8H,3,9H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: NDYJXUVAQMBVFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.406773
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.022761
• LogD (pH = 7.4): 1.2359368
• Log P: 1.2395791
• 摩尔折射率: 85.262 cm^3
• 极化性: 33.247646 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.73
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5