3-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1-(4-methylphenyl)urea

• ChemBase编号: 716109
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c(CNC(=O)Nc2ccc(cc2)C)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C22H25N5O/c1-17-8-10-20(11-9-17)26-22(28)25-16-18-6-5-14-24-21(18)27(2)15-12-19-7-3-4-13-23-19/h3-11,13-14H,12,15-16H2,1-2H3,(H2,25,26,28)
• InChIKey: JSTUBJPIQOCNJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1-(4-methylphenyl)urea
• IUPAC传统名: 3-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1-(4-methylphenyl)urea
• 别名: N-(4-methylphenyl)-N'-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]urea

理论计算性质

JChem

• 极化性: 42.084816 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.935581
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6844
• LogD (pH = 7.4): 3.6187012
• Log P: 3.6490955
• 摩尔折射率: 113.3663 cm^3

Provided by Chembridge

• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -5.84