6-methoxy-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 404393
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H21N5O4/c1-10-7-15(24)23-18(21-10)20-6-5-19-17(26)13-9-16(25)22-14-4-3-11(27-2)8-12(13)14/h3-4,7-8,13H,5-6,9H2,1-2H3,(H,19,26)(H,22,25)(H2,20,21,23,24)
• InChIKey: XMNUMCITGPWPJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.10193
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.49648634
• LogD (pH = 7.4): -0.48669735
• Log P: -0.4788801
• 摩尔折射率: 100.3811 cm^3
• 极化性: 36.956867 Å^3
• 极化表面积: 120.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.76
• LOG S: -2.57
• 极化表面积: 125.21 Å^2
• 可自由旋转的化学键: 6