3-(6-chloro-2-methylpyridin-3-yl)-1-(3-hydroxypropyl)-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 775579
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: C(=O)(Nc1c(nc(cc1)Cl)C)N(Cc1cnccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)Nc1ccc(nc1C)Cl)Cc1cccnc1
• InChI: InChI=1S/C16H19ClN4O2/c1-12-14(5-6-15(17)19-12)20-16(23)21(8-3-9-22)11-13-4-2-7-18-10-13/h2,4-7,10,22H,3,8-9,11H2,1H3,(H,20,23)
• InChIKey: JMNAEHGMNRPMHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-chloro-2-methylpyridin-3-yl)-1-(3-hydroxypropyl)-1-(pyridin-3-ylmethyl)urea
• IUPAC传统名: 3-(6-chloro-2-methylpyridin-3-yl)-1-(3-hydroxypropyl)-1-(pyridin-3-ylmethyl)urea
• 别名: N'-(6-chloro-2-methylpyridin-3-yl)-N-(3-hydroxypropyl)-N-(pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.272157
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.86709327
• LogD (pH = 7.4): 0.93832606
• Log P: 0.9393408
• 摩尔折射率: 91.3052 cm^3
• 极化性: 34.0107 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -1.46
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6