N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[6-(morpholin-4-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 647182
• 分子式: C32H33N5O5
• 平均质量: 567.63492
• 单一同位素质量: 567.24816918
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1c(nc2c(c1)cc1c(c2)OCO1)N1CCOCC1)CCC1=CCCCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N(Cc1cc2cc3OCOc3cc2nc1N1CCOCC1)CCC1=CCCCC1
• InChI: InChI=1S/C32H33N5O5/c38-31(25-19-33-29-8-4-5-10-37(29)32(25)39)36(11-9-22-6-2-1-3-7-22)20-24-16-23-17-27-28(42-21-41-27)18-26(23)34-30(24)35-12-14-40-15-13-35/h4-6,8,10,16-19H,1-3,7,9,11-15,20-21H2
• InChIKey: WOBFJKDVDQHLPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[6-(morpholin-4-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[6-(morpholin-4-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-N-{[6-(4-morpholinyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.342962
• LogD (pH = 7.4): 3.81888
• Log P: 3.8303998
• 摩尔折射率: 160.0094 cm^3
• 极化性: 61.006653 Å^3
• 极化表面积: 96.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.0
• LOG S: -3.92
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 7