N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 591135
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: c12nc(cn1cccn2)CNC(=O)C1c2nc[nH]c2CCN1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C14H15N7O/c22-13(12-11-10(2-4-15-12)18-8-19-11)17-6-9-7-21-5-1-3-16-14(21)20-9/h1,3,5,7-8,12,15H,2,4,6H2,(H,17,22)(H,18,19)
• InChIKey: HKARXJXTWJEINZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.627664
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9634254
• LogD (pH = 7.4): -1.8231057
• Log P: -1.7231698
• 摩尔折射率: 80.5571 cm^3
• 极化性: 29.98392 Å^3
• 极化表面积: 100.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -2.4
• LOG S: -0.63
• 极化表面积: 100.0 Å^2
• 可自由旋转的化学键: 3