4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 380299
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C14H18N6O/c21-14(13-12-11(2-3-16-13)17-8-18-12)19-4-1-5-20-9-15-6-10(20)7-19/h6,8-9,13,16H,1-5,7H2,(H,17,18)
• InChIKey: QDGQBWKQUYGFBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 8-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 12.888794
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.244486
• LogD (pH = 7.4): -1.6395918
• Log P: -1.5013727
• 摩尔折射率: 77.8698 cm^3
• 极化性: 29.503529 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -2.06
• LOG S: -0.84
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 1