N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 363282
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NC(C1CC1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C(C1CC1)NC(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C18H19N5O/c1-11-5-3-6-14(20-11)15(13-7-8-13)22-17(24)16-12(2)21-18-19-9-4-10-23(16)18/h3-6,9-10,13,15H,7-8H2,1-2H3,(H,22,24)
• InChIKey: BDTRKEMNLHWIOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.748217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57537174
• LogD (pH = 7.4): 0.644205
• Log P: 0.6451589
• 摩尔折射率: 91.446 cm^3
• 极化性: 34.114216 Å^3
• 极化表面积: 72.18 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: 1
• Log P: 1.7
• LOG S: -1.7
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4