N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 751146
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1(c(ncc1)CC)CCNC(=O)c1cnc(nc1)c1ccncc1
• Canonical SMILES: CCc1nccn1CCNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C17H18N6O/c1-2-15-19-7-9-23(15)10-8-20-17(24)14-11-21-16(22-12-14)13-3-5-18-6-4-13/h3-7,9,11-12H,2,8,10H2,1H3,(H,20,24)
• InChIKey: PQFBFDYNNVPLBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2-ethylimidazol-1-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): -0.17022172
• LogD (pH = 7.4): 0.70903367
• Log P: 0.90891594
• 摩尔折射率: 100.9597 cm^3
• 极化性: 34.454662 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.122073
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 0.19
• LOG S: -3.02
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1