2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 685172
• 分子式: C19H25N9O
• 平均质量: 395.4615
• 单一同位素质量: 395.21820647
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1C(c2c([nH]cn2)CC1)c1cnccc1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C19H25N9O/c1-13(2)26(3)10-16-23-24-25-28(16)11-17(29)27-8-6-15-18(22-12-21-15)19(27)14-5-4-7-20-9-14/h4-5,7,9,12-13,19H,6,8,10-11H2,1-3H3,(H,21,22)
• InChIKey: RNDUUADNIBWCDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-1-[4-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: N-methyl-N-({1-[2-oxo-2-(4-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]-1H-tetrazol-5-yl}methyl)propan-2-amine

理论计算性质

JChem

• Acid pKa: 12.332025
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1605976
• LogD (pH = 7.4): -0.66910374
• Log P: -0.60352916
• 摩尔折射率: 120.8156 cm^3
• 极化性: 40.94194 Å^3
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.6
• LOG S: -1.58
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 6