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

• ChemBase编号: 852653
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(c(CNC(=O)Nc2cc(F)ccc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)F)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C21H22FN5O/c1-27(13-10-18-8-2-3-11-23-18)20-16(6-5-12-24-20)15-25-21(28)26-19-9-4-7-17(22)14-19/h2-9,11-12,14H,10,13,15H2,1H3,(H2,25,26,28)
• InChIKey: UTQICRCYULPKMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.996499
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3136806
• LogD (pH = 7.4): 3.2479808
• Log P: 3.278376
• 摩尔折射率: 108.5415 cm^3
• 极化性: 39.9781 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -5.45
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7