6-chloro-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 857215
• 分子式: C18H15ClN6O
• 平均质量: 366.8043
• 单一同位素质量: 366.09958681
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: Clc1cnc2n(c1)cc(n2)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C18H15ClN6O/c1-23(10-13-3-5-15(6-4-13)25-8-2-7-21-25)17(26)16-12-24-11-14(19)9-20-18(24)22-16/h2-9,11-12H,10H2,1H3
• InChIKey: ATROAEDDBJFLBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: 6-chloro-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: 6-chloro-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]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): 1.9054106
• LogD (pH = 7.4): 1.9054731
• Log P: 1.905474
• 摩尔折射率: 101.0685 cm^3
• 极化性: 37.50537 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: 1.66
• LOG S: -3.29
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4