ethyl 4-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-amido]piperidine-1-carboxylate

• ChemBase编号: 497825
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(nc(C(=O)NC2CCN(C(=O)OCC)CC2)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1nc(nc2c1CCCC2)N1CCCC1
• InChI: InChI=1S/C21H31N5O3/c1-2-29-21(28)26-13-9-15(10-14-26)22-19(27)18-16-7-3-4-8-17(16)23-20(24-18)25-11-5-6-12-25/h15H,2-14H2,1H3,(H,22,27)
• InChIKey: SCXCEUFDKWNINP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-amido]piperidine-1-carboxylate
• 别名: ethyl 4-({[2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinyl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.539635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2583406
• LogD (pH = 7.4): 2.2584972
• Log P: 2.2584991
• 摩尔折射率: 111.3939 cm^3
• 极化性: 41.595448 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -6.73
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3