N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2,6-dimethoxypyrimidine-4-carboxamide

• ChemBase编号: 686080
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: n1c(nc(cc1OC)C(=O)NCc1n(ccn1)CC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)NCc1nccn1CC
• InChI: InChI=1S/C13H17N5O3/c1-4-18-6-5-14-10(18)8-15-12(19)9-7-11(20-2)17-13(16-9)21-3/h5-7H,4,8H2,1-3H3,(H,15,19)
• InChIKey: HEBFLCMYFYTSTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2,6-dimethoxypyrimidine-4-carboxamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-2,6-dimethoxypyrimidine-4-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2,6-dimethoxy-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.1921215
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19004877
• LogD (pH = 7.4): 0.71058434
• Log P: 0.72745675
• 摩尔折射率: 76.051 cm^3
• 极化性: 28.373789 Å^3
• 极化表面积: 91.16 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: 7
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.92
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 3