N,7,8-trimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[(2-methylpyridin-4-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 381759
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c1(C(=O)N(Cc2cc(ncc2)C)C)c2c(nc(c3cn(nc3)C)c1)c(c(cc2)C)C
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)N(Cc2ccnc(c2)C)C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C24H25N5O/c1-15-6-7-20-21(24(30)28(4)13-18-8-9-25-16(2)10-18)11-22(27-23(20)17(15)3)19-12-26-29(5)14-19/h6-12,14H,13H2,1-5H3
• InChIKey: YGBNNVSGCDINQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7,8-trimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[(2-methylpyridin-4-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: N,7,8-trimethyl-2-(1-methylpyrazol-4-yl)-N-[(2-methylpyridin-4-yl)methyl]quinoline-4-carboxamide
• 别名: N,7,8-trimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[(2-methylpyridin-4-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1536133
• LogD (pH = 7.4): 3.546144
• Log P: 3.5548422
• 摩尔折射率: 129.6483 cm^3
• 极化性: 47.024628 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 3.42
• LOG S: -3.74
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4