N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2,6-dimethoxypyrimidine-4-carboxamide

• ChemBase编号: 644876
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1nc(nc(c1)OC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H17N5O3/c1-21-12-7-9(16-14(18-12)22-2)13(20)17-11-8-15-10-5-3-4-6-19(10)11/h7-8H,3-6H2,1-2H3,(H,17,20)
• InChIKey: UEIOLELKBAFJMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2,6-dimethoxypyrimidine-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2,6-dimethoxypyrimidine-4-carboxamide
• 别名: 2,6-dimethoxy-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.985821
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.81976223
• LogD (pH = 7.4): 1.445678
• Log P: 1.4745051
• 摩尔折射率: 80.1115 cm^3
• 极化性: 29.5937 Å^3
• 极化表面积: 91.16 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: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.1
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 4