1,3-dimethyl-2,6-dioxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 757442
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCCN1c2c(CCC1)cccc2)C
• Canonical SMILES: O=c1cc(C(=O)NCCCN2CCCc3c2cccc3)n(c(=O)n1C)C
• InChI: InChI=1S/C19H24N4O3/c1-21-16(13-17(24)22(2)19(21)26)18(25)20-10-6-12-23-11-5-8-14-7-3-4-9-15(14)23/h3-4,7,9,13H,5-6,8,10-12H2,1-2H3,(H,20,25)
• InChIKey: PORNAYMPXBJTLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.365947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79930085
• LogD (pH = 7.4): 1.0854045
• Log P: 1.0906028
• 摩尔折射率: 101.0805 cm^3
• 极化性: 37.282623 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.53
• 极化表面积: 76.34 Å^2
• 可自由旋转的化学键: 5