N-cyclopropyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 333360
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(nc2n(c1)cccn2)C(=O)N(Cc1c(n(nc1C)C)C)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1nc2n(c1)cccn2
• InChI: InChI=1S/C17H20N6O/c1-11-14(12(2)21(3)20-11)9-23(13-5-6-13)16(24)15-10-22-8-4-7-18-17(22)19-15/h4,7-8,10,13H,5-6,9H2,1-3H3
• InChIKey: ZWWCQGCRBXTSQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(trimethylpyrazol-4-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-cyclopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43788406
• LogD (pH = 7.4): 0.43994057
• Log P: 0.43996686
• 摩尔折射率: 103.7578 cm^3
• 极化性: 33.595974 Å^3
• 极化表面积: 68.32 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: 0
• Log P: 0.05
• LOG S: -2.92
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4