3-cyclopropyl-1-(6-methylpyridin-3-yl)-3-[(3-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 663323
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: C(=O)(N(Cc1c(ccs1)C)C1CC1)Nc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)NC(=O)N(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C16H19N3OS/c1-11-7-8-21-15(11)10-19(14-5-6-14)16(20)18-13-4-3-12(2)17-9-13/h3-4,7-9,14H,5-6,10H2,1-2H3,(H,18,20)
• InChIKey: UGNKDCHHWDQFRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(6-methylpyridin-3-yl)-3-[(3-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 3-cyclopropyl-1-(6-methylpyridin-3-yl)-3-[(3-methylthiophen-2-yl)methyl]urea
• 别名: N-cyclopropyl-N'-(6-methylpyridin-3-yl)-N-[(3-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.280703
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7504265
• LogD (pH = 7.4): 2.8532977
• Log P: 2.854801
• 摩尔折射率: 85.5806 cm^3
• 极化性: 32.01333 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.73
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4