N-[(5-methylpyrazin-2-yl)methyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 734587
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c1(C(=O)NCc2ncc(nc2)C)cc2c(nc1)CCCC2
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C16H18N4O/c1-11-7-18-14(9-17-11)10-20-16(21)13-6-12-4-2-3-5-15(12)19-8-13/h6-9H,2-5,10H2,1H3,(H,20,21)
• InChIKey: JPUJLXDNTSLTRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.980933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61430085
• LogD (pH = 7.4): 0.6574491
• Log P: 0.6580302
• 摩尔折射率: 79.3027 cm^3
• 极化性: 30.155321 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.74
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3