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

• ChemBase编号: 855875
• 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(Cc2ncccc2C)CC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H30N8O/c1-15(2)24(4)13-18-21-22-23-27(18)14-19(28)26-10-8-25(9-11-26)12-17-16(3)6-5-7-20-17/h5-7,15H,8-14H2,1-4H3
• InChIKey: YPIZVUJTEIRHPE-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-2-yl)methyl]piperazin-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-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: N-methyl-N-{[1-(2-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-2-oxoethyl)-1H-tetrazol-5-yl]methyl}-2-propanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3675313
• LogD (pH = 7.4): 0.14197402
• Log P: 0.20786428
• 摩尔折射率: 121.2967 cm^3
• 极化性: 41.49282 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.98
• LOG S: 0.46
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6