N,6,8-trimethyl-N-(oxan-2-ylmethyl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 755387
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(C(=O)N(CC2OCCCC2)C)c2c(nc(c3c[nH]nc3)c1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)c1cn[nH]c1)C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C22H26N4O2/c1-14-8-15(2)21-18(9-14)19(10-20(25-21)16-11-23-24-12-16)22(27)26(3)13-17-6-4-5-7-28-17/h8-12,17H,4-7,13H2,1-3H3,(H,23,24)
• InChIKey: DAMLAKAOACICIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6,8-trimethyl-N-(oxan-2-ylmethyl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N,6,8-trimethyl-N-(oxan-2-ylmethyl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: N,6,8-trimethyl-2-(1H-pyrazol-4-yl)-N-(tetrahydro-2H-pyran-2-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.49264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6560557
• LogD (pH = 7.4): 3.6561484
• Log P: 3.656153
• 摩尔折射率: 110.2408 cm^3
• 极化性: 43.949142 Å^3
• 极化表面积: 71.11 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.0
• 极化表面积: 71.11 Å^2