3-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]urea

• ChemBase编号: 455733
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: c1(n(nnn1)CCCC)NC(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CCCCn1nnnc1NC(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C16H24N8O/c1-3-4-9-24-15(21-22-23-24)20-16(25)17-10-14-18-11(2)12-7-5-6-8-13(12)19-14/h3-10H2,1-2H3,(H2,17,20,21,23,25)
• InChIKey: MZSRNHXNOAIIRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]urea
• IUPAC传统名: 3-(1-butyl-1,2,3,4-tetrazol-5-yl)-1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]urea
• 别名: N-(1-butyl-1H-tetrazol-5-yl)-N'-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 8.785839
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3284428
• LogD (pH = 7.4): 2.3119085
• Log P: 2.3287961
• 摩尔折射率: 107.7554 cm^3
• 极化性: 34.818237 Å^3
• 极化表面积: 110.51 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: 2
• Log P: 2.59
• LOG S: -3.92
• 极化表面积: 110.51 Å^2
• 可自由旋转的化学键: 6