ethyl 2-{1-[(4-{[(5-methylfuran-2-yl)methyl]amino}quinazolin-2-yl)methyl]piperidin-2-yl}acetate

• ChemBase编号: 712837
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: n1c(c2c(nc1CN1C(CC(=O)OCC)CCCC1)cccc2)NCc1oc(cc1)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nc(NCc2ccc(o2)C)c2c(n1)cccc2
• InChI: InChI=1S/C24H30N4O3/c1-3-30-23(29)14-18-8-6-7-13-28(18)16-22-26-21-10-5-4-9-20(21)24(27-22)25-15-19-12-11-17(2)31-19/h4-5,9-12,18H,3,6-8,13-16H2,1-2H3,(H,25,26,27)
• InChIKey: DHUJPUJWPGQKRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[(4-{[(5-methylfuran-2-yl)methyl]amino}quinazolin-2-yl)methyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[(4-{[(5-methylfuran-2-yl)methyl]amino}quinazolin-2-yl)methyl]piperidin-2-yl}acetate
• 别名: ethyl {1-[(4-{[(5-methyl-2-furyl)methyl]amino}-2-quinazolinyl)methyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 摩尔折射率: 121.6283 cm^3
• 极化性: 47.2235 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 17.037401
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8359706
• LogD (pH = 7.4): 3.8978658
• Log P: 3.96067

Provided by Chembridge

• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 4.83
• LOG S: -4.97