N-{2-[2-(2-cyclohexylpyrimidin-5-yl)-1H-imidazol-1-yl]ethyl}-2-methylpropanamide

• ChemBase编号: 345109
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(n(ccn1)CCNC(=O)C(C)C)c1cnc(nc1)C1CCCCC1
• Canonical SMILES: O=C(C(C)C)NCCn1ccnc1c1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H27N5O/c1-14(2)19(25)21-9-11-24-10-8-20-18(24)16-12-22-17(23-13-16)15-6-4-3-5-7-15/h8,10,12-15H,3-7,9,11H2,1-2H3,(H,21,25)
• InChIKey: YOVGJUVUGGSZMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(2-cyclohexylpyrimidin-5-yl)-1H-imidazol-1-yl]ethyl}-2-methylpropanamide
• IUPAC传统名: N-{2-[2-(2-cyclohexylpyrimidin-5-yl)imidazol-1-yl]ethyl}-2-methylpropanamide
• 别名: N-{2-[2-(2-cyclohexylpyrimidin-5-yl)-1H-imidazol-1-yl]ethyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.170293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.531698
• LogD (pH = 7.4): 2.9167178
• Log P: 2.9256299
• 摩尔折射率: 108.097 cm^3
• 极化性: 38.125553 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.18
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6