3-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1-phenylurea

• ChemBase编号: 660422
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c(CNC(=O)Nc2ccccc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(Nc1ccccc1)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C21H23N5O/c1-26(15-12-18-9-5-6-13-22-18)20-17(8-7-14-23-20)16-24-21(27)25-19-10-3-2-4-11-19/h2-11,13-14H,12,15-16H2,1H3,(H2,24,25,27)
• InChIKey: AIZVASMTIGWEGB-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-phenylurea
• IUPAC传统名: 3-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1-phenylurea
• 别名: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-N'-phenylurea

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -5.08
• 极化表面积: 70.15 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.555402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1709788
• LogD (pH = 7.4): 3.1052797
• Log P: 3.135674
• 摩尔折射率: 108.3251 cm^3
• 极化性: 40.32005 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7