2,4-dioxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 466851
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C17H20N4O3/c22-15(13-11-19-17(24)20-16(13)23)18-8-4-10-21-9-3-6-12-5-1-2-7-14(12)21/h1-2,5,7,11H,3-4,6,8-10H2,(H,18,22)(H2,19,20,23,24)
• InChIKey: AFNRSJOJBUBMLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dioxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.974917
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.31142315
• LogD (pH = 7.4): 0.5863924
• Log P: 0.6028672
• 摩尔折射率: 90.0561 cm^3
• 极化性: 33.613144 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.38
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 5