N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-2,7,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 361689
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: c12c(c(C(=O)NC(C3CC3)c3nc(ccc3)C)cc(n1)C)ccc(c2C)C
• Canonical SMILES: Cc1cccc(n1)C(C1CC1)NC(=O)c1cc(C)nc2c1ccc(c2C)C
• InChI: InChI=1S/C23H25N3O/c1-13-8-11-18-19(12-15(3)25-21(18)16(13)4)23(27)26-22(17-9-10-17)20-7-5-6-14(2)24-20/h5-8,11-12,17,22H,9-10H2,1-4H3,(H,26,27)
• InChIKey: KHWUGBAELCRQNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-2,7,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-2,7,8-trimethylquinoline-4-carboxamide
• 别名: N-[cyclopropyl(6-methyl-2-pyridinyl)methyl]-2,7,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.246278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9961057
• LogD (pH = 7.4): 4.0745287
• Log P: 4.075606
• 摩尔折射率: 106.8406 cm^3
• 极化性: 42.200993 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 4.11
• LOG S: -4.03
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4