2-(2-{1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 404777
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(C(=O)N2CCC(c3n(CC(=O)N)ccn3)CC2)c(nc(nc1)C(C)C)C
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C19H26N6O2/c1-12(2)17-22-10-15(13(3)23-17)19(27)24-7-4-14(5-8-24)18-21-6-9-25(18)11-16(20)26/h6,9-10,12,14H,4-5,7-8,11H2,1-3H3,(H2,20,26)
• InChIKey: QYHCYCVKPJVPAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-{2-[1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.528604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24630338
• LogD (pH = 7.4): 0.401246
• Log P: 0.42790428
• 摩尔折射率: 102.0066 cm^3
• 极化性: 38.402237 Å^3
• 极化表面积: 107.0 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: 5
• 质子供体: 1
• Log P: -1.12
• LOG S: -2.25
• 极化表面积: 107.0 Å^2
• 可自由旋转的化学键: 5