2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide

• ChemBase编号: 499179
• 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)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H30N8O/c1-13(2)26(4)11-18-23-24-25-27(18)12-19(28)20-10-9-17-21-14(3)15-7-5-6-8-16(15)22-17/h13H,5-12H2,1-4H3,(H,20,28)
• InChIKey: SCOQTFHELQVEQQ-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)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.001226
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.044084556
• LogD (pH = 7.4): 1.0464525
• Log P: 1.0998173
• 摩尔折射率: 120.5121 cm^3
• 极化性: 40.777298 Å^3
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.91
• LOG S: -3.1
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 7