1-(3-chloro-2-methylphenyl)-3-{[2-(dimethylamino)pyridin-3-yl]methyl}urea

• ChemBase编号: 723592
• 分子式: C16H19ClN4O
• 平均质量: 318.80126
• 单一同位素质量: 318.12473893
• SMILES: c1(c(CNC(=O)Nc2c(c(Cl)ccc2)C)cccn1)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)NCc1cccnc1N(C)C
• InChI: InChI=1S/C16H19ClN4O/c1-11-13(17)7-4-8-14(11)20-16(22)19-10-12-6-5-9-18-15(12)21(2)3/h4-9H,10H2,1-3H3,(H2,19,20,22)
• InChIKey: MAZBYSWUOYPCTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-2-methylphenyl)-3-{[2-(dimethylamino)pyridin-3-yl]methyl}urea
• IUPAC传统名: 1-(3-chloro-2-methylphenyl)-3-{[2-(dimethylamino)pyridin-3-yl]methyl}urea
• 别名: N-(3-chloro-2-methylphenyl)-N'-{[2-(dimethylamino)-3-pyridinyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.435188
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6821063
• LogD (pH = 7.4): 3.399397
• Log P: 3.4278548
• 摩尔折射率: 91.5382 cm^3
• 极化性: 33.494804 Å^3
• 极化表面积: 57.26 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: 2
• Log P: 3.04
• LOG S: -4.75
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 3