3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]propanamide

• ChemBase编号: 316475
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCC1c2c(N(C(=O)C1)C)cccc2
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCC1CC(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C18H20N4O4/c1-21-14-5-3-2-4-13(14)12(10-17(21)25)11-19-15(23)6-8-22-9-7-16(24)20-18(22)26/h2-5,7,9,12H,6,8,10-11H2,1H3,(H,19,23)(H,20,24,26)
• InChIKey: OCFSHEIZXIUGHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]propanamide

理论计算性质

JChem

• LogD (pH = 5.5): -0.67235273
• LogD (pH = 7.4): -0.6741906
• Log P: -0.67232925
• 摩尔折射率: 93.8097 cm^3
• 极化性: 35.616474 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.762031
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: -0.74
• LOG S: -2.48
• 极化表面积: 104.27 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2