N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 632643
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(n(ccn1)CC)CN(C(=O)c1cnc(nc1)c1cnccc1)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C17H18N6O/c1-3-23-8-7-19-15(23)12-22(2)17(24)14-10-20-16(21-11-14)13-5-4-6-18-9-13/h4-11H,3,12H2,1-2H3
• InChIKey: NOBZHBLYNGNXTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1707172
• LogD (pH = 7.4): 0.71771085
• Log P: 0.734813
• 摩尔折射率: 101.388 cm^3
• 极化性: 34.45169 Å^3
• 极化表面积: 76.8 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: 0
• Log P: -0.22
• LOG S: -2.67
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5