1-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one

• ChemBase编号: 378285
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C15H23N5O3/c1-23-9-12(21)19-5-2-6-20(8-7-19)15(22)14-13-11(3-4-16-14)17-10-18-13/h10,14,16H,2-9H2,1H3,(H,17,18)
• InChIKey: CABWMMLSWLGNPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1,4-diazepan-1-yl)-2-methoxyethanone
• 别名: 4-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.888797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4480104
• LogD (pH = 7.4): -2.2854552
• Log P: -2.1796358
• 摩尔折射率: 84.2719 cm^3
• 极化性: 32.40858 Å^3
• 极化表面积: 90.56 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: 2
• Log P: -2.15
• LOG S: -1.02
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3