2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 826717
• 分子式: C19H30N8O
• 平均质量: 386.4945
• 单一同位素质量: 386.25425762
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: CC(N(Cc1nnnn1CC(=O)N1CCCN(CC1)c1ccncc1C)C)C
• InChI: InChI=1S/C19H30N8O/c1-15(2)24(4)13-18-21-22-23-27(18)14-19(28)26-9-5-8-25(10-11-26)17-6-7-20-12-16(17)3/h6-7,12,15H,5,8-11,13-14H2,1-4H3
• InChIKey: OXZCSWSFXBPSKU-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-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: N-methyl-N-[(1-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.6864582
• LogD (pH = 7.4): -0.6246227
• Log P: 0.3529992
• 摩尔折射率: 122.5702 cm^3
• 极化性: 41.111828 Å^3
• 极化表面积: 83.28 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: 6
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.83
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6