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

• ChemBase编号: 638338
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC(=O)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C18H20N4O3/c1-25-17(24)8-7-16(23)21-14-5-2-6-15-13(14)11-20-18(22-15)12-4-3-9-19-10-12/h3-4,9-11,14H,2,5-8H2,1H3,(H,21,23)
• InChIKey: BRDPMEKJSHMCND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.926597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9088914
• LogD (pH = 7.4): 0.9175029
• Log P: 0.91761404
• 摩尔折射率: 101.3141 cm^3
• 极化性: 35.67122 Å^3
• 极化表面积: 94.07 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: 1
• Log P: 0.63
• LOG S: -3.88
• 极化表面积: 94.07 Å^2
• 可自由旋转的化学键: 5