N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 787005
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H22N4O4/c1-11-8-12(2)23(19(26)21-11)7-6-20-18(25)15-10-17(24)22-16-5-4-13(27-3)9-14(15)16/h4-5,8-9,15H,6-7,10H2,1-3H3,(H,20,25)(H,22,24)
• InChIKey: SAZCFHXNTVXQLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.177442
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13768212
• LogD (pH = 7.4): -0.13768202
• Log P: -0.13768196
• 摩尔折射率: 101.91 cm^3
• 极化性: 37.633865 Å^3
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.65
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 5