N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

• ChemBase编号: 361762
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1c2NCCCc2ccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C18H22N4O2/c1-12-11-13(2)22(18(24)21-12)10-9-20-17(23)15-7-3-5-14-6-4-8-19-16(14)15/h3,5,7,11,19H,4,6,8-10H2,1-2H3,(H,20,23)
• InChIKey: UIAKJBFSUPOJGF-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]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 15.400449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5171974
• LogD (pH = 7.4): 1.5186712
• Log P: 1.51869
• 摩尔折射率: 96.4396 cm^3
• 极化性: 34.72638 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 1.73
• LOG S: -3.06
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4