N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 429565
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(n2c(nc1C)nccc2)C(=O)Nc1c(N2CC(CCC2)C)ccc(C(=O)N)c1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1NC(=O)c1c(C)nc2n1cccn2)C(=O)N
• InChI: InChI=1S/C21H24N6O2/c1-13-5-3-9-26(12-13)17-7-6-15(19(22)28)11-16(17)25-20(29)18-14(2)24-21-23-8-4-10-27(18)21/h4,6-8,10-11,13H,3,5,9,12H2,1-2H3,(H2,22,28)(H,25,29)
• InChIKey: FREWLTUNLLPVRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[5-(aminocarbonyl)-2-(3-methylpiperidin-1-yl)phenyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.221477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1230886
• LogD (pH = 7.4): 1.1245548
• Log P: 1.1245741
• 摩尔折射率: 114.9127 cm^3
• 极化性: 41.10147 Å^3
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.92
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 4