1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 482913
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: c12c([nH]cn1)CCN(C(=O)CN1CCN(CCC1)C)C2
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H23N5O/c1-17-4-2-5-18(8-7-17)10-14(20)19-6-3-12-13(9-19)16-11-15-12/h11H,2-10H2,1H3,(H,15,16)
• InChIKey: QMIZUKUQSJSPKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(4-methyl-1,4-diazepan-1-yl)ethanone
• 别名: 5-[(4-methyl-1,4-diazepan-1-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.8740063
• LogD (pH = 7.4): -2.6402457
• Log P: -1.3656952
• 摩尔折射率: 78.9465 cm^3
• 极化性: 30.203316 Å^3
• 极化表面积: 55.47 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: -0.43
• LOG S: -2.17
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 2