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

• ChemBase编号: 831070
• 分子式: C12H13N5O
• 平均质量: 243.26452
• 单一同位素质量: 243.11201006
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1ncncc1
• Canonical SMILES: O=C(c1ccncn1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C12H13N5O/c18-12(9-4-5-13-8-15-9)16-11-7-14-10-3-1-2-6-17(10)11/h4-5,7-8H,1-3,6H2,(H,16,18)
• InChIKey: QSOWTWXXGQVYBI-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}pyrimidine-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}pyrimidine-4-carboxamide
• 别名: N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.899911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13819118
• LogD (pH = 7.4): 0.48904914
• Log P: 0.516604
• 摩尔折射率: 66.9256 cm^3
• 极化性: 24.487741 Å^3
• 极化表面积: 72.7 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: 0.39
• LOG S: -1.31
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 2