3-{[cyclopropyl(3-methylpyridin-2-yl)methyl]amino}-N-(2-methylphenyl)propanamide

• ChemBase编号: 590310
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(C(C2CC2)NCCC(=O)Nc2c(C)cccc2)ncccc1C
• Canonical SMILES: O=C(Nc1ccccc1C)CCNC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C20H25N3O/c1-14-6-3-4-8-17(14)23-18(24)11-13-22-20(16-9-10-16)19-15(2)7-5-12-21-19/h3-8,12,16,20,22H,9-11,13H2,1-2H3,(H,23,24)
• InChIKey: IATXKKVCPOKIDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[cyclopropyl(3-methylpyridin-2-yl)methyl]amino}-N-(2-methylphenyl)propanamide
• IUPAC传统名: 3-{[cyclopropyl(3-methylpyridin-2-yl)methyl]amino}-N-(2-methylphenyl)propanamide
• 别名: 3-{[cyclopropyl(3-methylpyridin-2-yl)methyl]amino}-N-(2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.300993
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9199091
• LogD (pH = 7.4): 2.6405783
• Log P: 3.5640683
• 摩尔折射率: 97.4579 cm^3
• 极化性: 37.450474 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -2.28
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 7