7-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 756929
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(cc(=O)c2c(o1)cc(cc2)C)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: Cc1ccc2c(c1)oc(cc2=O)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C20H20N4O4/c1-13-2-3-15-16(25)10-18(28-17(15)8-13)20(26)21-11-14-9-19(23-12-22-14)24-4-6-27-7-5-24/h2-3,8-10,12H,4-7,11H2,1H3,(H,21,26)
• InChIKey: IOGBBUCPJNLEHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: 7-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4-oxochromene-2-carboxamide
• 别名: 7-methyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.474292
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5687343
• LogD (pH = 7.4): 1.5933707
• Log P: 1.5936974
• 摩尔折射率: 104.9248 cm^3
• 极化性: 38.577656 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.12
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 4