N-(isoquinolin-5-ylmethyl)-N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 795173
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C19H25N7O/c1-14(2)24(3)12-18-21-22-23-26(18)13-19(27)25(4)11-16-7-5-6-15-10-20-9-8-17(15)16/h5-10,14H,11-13H2,1-4H3
• InChIKey: SSKWATAGQXXZED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-(5-isoquinolinylmethyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4092446
• LogD (pH = 7.4): 0.7003544
• Log P: 0.7553282
• 摩尔折射率: 117.1778 cm^3
• 极化性: 40.89685 Å^3
• 极化表面积: 80.04 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: 7
• 质子供体: 0
• Log P: 1.0
• LOG S: -0.71
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6