methyl 4-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]carbamoyl}butanoate

• ChemBase编号: 565719
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(nc2c(C(NC(=O)CCCC(=O)OC)CCC2)cn1)N(C)C
• Canonical SMILES: COC(=O)CCCC(=O)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C16H24N4O3/c1-20(2)16-17-10-11-12(6-4-7-13(11)19-16)18-14(21)8-5-9-15(22)23-3/h10,12H,4-9H2,1-3H3,(H,18,21)
• InChIKey: CTTLBAGRZFZORO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]carbamoyl}butanoate
• IUPAC传统名: methyl 4-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]carbamoyl}butanoate
• 别名: methyl 5-{[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]amino}-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 15.070735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0520426
• LogD (pH = 7.4): 1.0591236
• Log P: 1.0592147
• 摩尔折射率: 87.0355 cm^3
• 极化性: 32.985535 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -4.1
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5