2-(dimethylamino)-2-(3-methylphenyl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}acetamide

• ChemBase编号: 439626
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(C(C(=O)NCCNc2nccc(c2)C)N(C)C)cc(ccc1)C
• Canonical SMILES: Cc1ccnc(c1)NCCNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C19H26N4O/c1-14-6-5-7-16(12-14)18(23(3)4)19(24)22-11-10-21-17-13-15(2)8-9-20-17/h5-9,12-13,18H,10-11H2,1-4H3,(H,20,21)(H,22,24)
• InChIKey: JOKVRQBBSHEHLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{2-[(4-methyl-2-pyridinyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.485715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.514028
• LogD (pH = 7.4): 2.1238418
• Log P: 2.6994426
• 摩尔折射率: 99.6713 cm^3
• 极化性: 37.479073 Å^3
• 极化表面积: 57.26 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: 2.77
• LOG S: -3.95
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7