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

• ChemBase编号: 637592
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C16H18N4O3/c21-14-10-12(18-16(23)19-14)15(22)17-7-9-20-8-3-5-11-4-1-2-6-13(11)20/h1-2,4,6,10H,3,5,7-9H2,(H,17,22)(H2,18,19,21,23)
• InChIKey: WDPNTFCEUTZANX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.818753
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5362979
• LogD (pH = 7.4): 0.5666062
• Log P: 0.5832909
• 摩尔折射率: 86.4217 cm^3
• 极化性: 31.780134 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.59
• LOG S: -2.0
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 4