ethyl 1-[(4-{[(5-methylfuran-2-yl)methyl]amino}quinazolin-2-yl)methyl]piperidine-3-carboxylate

• ChemBase编号: 333466
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: n1c(c2c(nc1CN1CC(C(=O)OCC)CCC1)cccc2)NCc1oc(cc1)C
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1nc(NCc2ccc(o2)C)c2c(n1)cccc2
• InChI: InChI=1S/C23H28N4O3/c1-3-29-23(28)17-7-6-12-27(14-17)15-21-25-20-9-5-4-8-19(20)22(26-21)24-13-18-11-10-16(2)30-18/h4-5,8-11,17H,3,6-7,12-15H2,1-2H3,(H,24,25,26)
• InChIKey: XPFAYQJTHRYRTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-{[(5-methylfuran-2-yl)methyl]amino}quinazolin-2-yl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(4-{[(5-methylfuran-2-yl)methyl]amino}quinazolin-2-yl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(4-{[(5-methyl-2-furyl)methyl]amino}-2-quinazolinyl)methyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 17.037434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.674065
• LogD (pH = 7.4): 3.5553422
• Log P: 3.593628
• 摩尔折射率: 117.26 cm^3
• 极化性: 45.380993 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.21
• LOG S: -5.7
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6