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

• ChemBase编号: 537472
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(C(c1ccc(cc1)C)N(C)C)NCCCNc1cnccc1
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCCCNc1cccnc1)C
• InChI: InChI=1S/C19H26N4O/c1-15-7-9-16(10-8-15)18(23(2)3)19(24)22-13-5-12-21-17-6-4-11-20-14-17/h4,6-11,14,18,21H,5,12-13H2,1-3H3,(H,22,24)
• InChIKey: KBQNFBAWWAPFHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-methylphenyl)-N-{3-[(pyridin-3-yl)amino]propyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(pyridin-3-ylamino)propyl]acetamide
• 别名: 2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(3-pyridinylamino)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.521307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.53345555
• LogD (pH = 7.4): 1.3539402
• Log P: 1.6515234
• 摩尔折射率: 99.182 cm^3
• 极化性: 37.55883 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.6
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8