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

• ChemBase编号: 752505
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1c(ncc(c1C)C(NC(=O)NCc1ccccc1)C)c1ccncc1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)c1ccncc1)C)NCc1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-14-18(13-22-19(24-14)17-8-10-21-11-9-17)15(2)25-20(26)23-12-16-6-4-3-5-7-16/h3-11,13,15H,12H2,1-2H3,(H2,23,25,26)
• InChIKey: AYCWHTIVQSWDGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.504377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.473197
• LogD (pH = 7.4): 2.47589
• Log P: 2.4759245
• 摩尔折射率: 111.09 cm^3
• 极化性: 38.985264 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -5.48
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5