N,3,6-trimethyl-N-[(2-methylpyridin-4-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 505459
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(c(c(nc2c1cc(cc2)C)c1c[nH]nc1)C)C(=O)N(Cc1cc(ncc1)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N(Cc1ccnc(c1)C)C)c(c(n2)c1c[nH]nc1)C
• InChI: InChI=1S/C23H23N5O/c1-14-5-6-20-19(9-14)21(16(3)22(27-20)18-11-25-26-12-18)23(29)28(4)13-17-7-8-24-15(2)10-17/h5-12H,13H2,1-4H3,(H,25,26)
• InChIKey: DGYNLJJSKCFNLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,6-trimethyl-N-[(2-methylpyridin-4-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N,3,6-trimethyl-N-[(2-methylpyridin-4-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: N,3,6-trimethyl-N-[(2-methylpyridin-4-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.445704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0298834
• LogD (pH = 7.4): 3.4224634
• Log P: 3.4311662
• 摩尔折射率: 114.4323 cm^3
• 极化性: 45.26083 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.4
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4