N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 459118
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(C(=O)NC(Cn2cncc2)C(C)(C)C)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C16H23N5O/c1-11-13(8-18-12(2)19-11)15(22)20-14(16(3,4)5)9-21-7-6-17-10-21/h6-8,10,14H,9H2,1-5H3,(H,20,22)
• InChIKey: AWZBYMSKHJKBKM-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]-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2,4-dimethylpyrimidine-5-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-2,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.690112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6831576
• LogD (pH = 7.4): 1.2577087
• Log P: 1.3319925
• 摩尔折射率: 85.6663 cm^3
• 极化性: 32.369377 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.29
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5