1-(3-fluorophenyl)-3-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}urea

• ChemBase编号: 491472
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: n1c(ncc(c1C)C(NC(=O)Nc1cc(F)ccc1)C)c1ccncc1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)c1ccncc1)C)Nc1cccc(c1)F
• InChI: InChI=1S/C19H18FN5O/c1-12-17(11-22-18(23-12)14-6-8-21-9-7-14)13(2)24-19(26)25-16-5-3-4-15(20)10-16/h3-11,13H,1-2H3,(H2,24,25,26)
• InChIKey: VOQYOXHIYWXRET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-3-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}urea
• IUPAC传统名: 1-(3-fluorophenyl)-3-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}urea
• 别名: N-(3-fluorophenyl)-N'-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 12.978262
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9408092
• LogD (pH = 7.4): 2.9435012
• Log P: 2.9435368
• 摩尔折射率: 108.2522 cm^3
• 极化性: 36.787563 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -5.63
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4