1-(3-cyano-4-methylphenyl)-3-[2-(dimethylamino)ethyl]-3-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 644337
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCN(C)C)Nc1cc(C#N)c(cc1)C
• Canonical SMILES: N#Cc1cc(ccc1C)NC(=O)N(Cc1ccc(s1)C)CCN(C)C
• InChI: InChI=1S/C19H24N4OS/c1-14-5-7-17(11-16(14)12-20)21-19(24)23(10-9-22(3)4)13-18-8-6-15(2)25-18/h5-8,11H,9-10,13H2,1-4H3,(H,21,24)
• InChIKey: ZXPVQVARVXBLGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyano-4-methylphenyl)-3-[2-(dimethylamino)ethyl]-3-[(5-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 1-(3-cyano-4-methylphenyl)-3-[2-(dimethylamino)ethyl]-3-[(5-methylthiophen-2-yl)methyl]urea
• 别名: N'-(3-cyano-4-methylphenyl)-N-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.40245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1434686
• LogD (pH = 7.4): 2.8991518
• Log P: 3.9961402
• 摩尔折射率: 104.7318 cm^3
• 极化性: 38.834858 Å^3
• 极化表面积: 59.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.29
• 极化表面积: 59.37 Å^2
• 可自由旋转的化学键: 6