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

• ChemBase编号: 385284
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: C(=O)(NC(Cn1cncc1)C(C)(C)C)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C19H22N6O/c1-19(2,3)16(12-25-8-7-21-13-25)24-18(26)15-10-22-17(23-11-15)14-5-4-6-20-9-14/h4-11,13,16H,12H2,1-3H3,(H,24,26)
• InChIKey: PLTSFTJMVNNLGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.178103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0839399
• LogD (pH = 7.4): 1.6664501
• Log P: 1.7408371
• 摩尔折射率: 109.7046 cm^3
• 极化性: 38.214695 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: 1.34
• LOG S: -2.9
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6