2-ethyl-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 595597
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(C(=O)NCCN2c3c(CCC2)cccc3)cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C18H22N4O/c1-2-17-20-12-15(13-21-17)18(23)19-9-11-22-10-5-7-14-6-3-4-8-16(14)22/h3-4,6,8,12-13H,2,5,7,9-11H2,1H3,(H,19,23)
• InChIKey: FNKDAVPSGKYRGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-ethylpyrimidine-5-carboxamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-2-ethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.18525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6193748
• LogD (pH = 7.4): 2.6655877
• Log P: 2.6662104
• 摩尔折射率: 92.3769 cm^3
• 极化性: 34.116085 Å^3
• 极化表面积: 58.12 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: 2.14
• LOG S: -3.29
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5