6-chloro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 847314
• 分子式: C14H13ClN6O
• 平均质量: 316.74562
• 单一同位素质量: 316.08393675
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: Clc1cnc2n(c1)cc(n2)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H13ClN6O/c15-9-5-17-14-18-10(8-20(14)7-9)13(22)19-12-6-16-11-3-1-2-4-21(11)12/h5-8H,1-4H2,(H,19,22)
• InChIKey: NZUULCDQIMFQPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: 6-chloro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: 6-chloro-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.071418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.224328
• LogD (pH = 7.4): 0.8508173
• Log P: 0.8782081
• 摩尔折射率: 83.7977 cm^3
• 极化性: 30.308 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.68
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 2