methyl 3-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]carbamoyl}propanoate

• ChemBase编号: 432986
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(nc2c(C(NC(=O)CCC(=O)OC)CCC2)cn1)N(C)C
• Canonical SMILES: COC(=O)CCC(=O)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C15H22N4O3/c1-19(2)15-16-9-10-11(5-4-6-12(10)18-15)17-13(20)7-8-14(21)22-3/h9,11H,4-8H2,1-3H3,(H,17,20)
• InChIKey: ONCIJHZFSBABTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]carbamoyl}propanoate
• IUPAC传统名: methyl 3-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]carbamoyl}propanoate
• 别名: methyl 4-{[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]amino}-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 14.996485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60747397
• LogD (pH = 7.4): 0.61455494
• Log P: 0.614646
• 摩尔折射率: 82.4345 cm^3
• 极化性: 31.153704 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -3.71
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4