N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 341921
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1(c(cnc1)CNC(=O)c1cnc(nc1)c1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1cnc(nc1)c1ccncc1)C
• InChI: InChI=1S/C18H20N6O/c1-13(2)11-24-12-20-9-16(24)10-23-18(25)15-7-21-17(22-8-15)14-3-5-19-6-4-14/h3-9,12-13H,10-11H2,1-2H3,(H,23,25)
• InChIKey: AHJZIQVVVXFXOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.11055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4808867
• LogD (pH = 7.4): 1.0168253
• Log P: 1.0527143
• 摩尔折射率: 106.0374 cm^3
• 极化性: 36.289318 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.31
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6