N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 650894
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: C(=O)(NC(c1ncccc1C)C1CC1)c1c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C22H23N3O/c1-13-6-9-19-17(11-13)18(12-15(3)24-19)22(26)25-21(16-7-8-16)20-14(2)5-4-10-23-20/h4-6,9-12,16,21H,7-8H2,1-3H3,(H,25,26)
• InChIKey: OVGIZJVAANEXON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2,6-dimethylquinoline-4-carboxamide
• 别名: N-[cyclopropyl(3-methyl-2-pyridinyl)methyl]-2,6-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.155391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8924224
• LogD (pH = 7.4): 3.9435487
• Log P: 3.9442358
• 摩尔折射率: 102.2491 cm^3
• 极化性: 40.434826 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: 3.65
• LOG S: -3.54
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4