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

• ChemBase编号: 731603
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(ncc(c1C)C(NC(=O)NC1CCCCC1)C)c1ccncc1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)c1ccncc1)C)NC1CCCCC1
• InChI: InChI=1S/C19H25N5O/c1-13-17(12-21-18(22-13)15-8-10-20-11-9-15)14(2)23-19(25)24-16-6-4-3-5-7-16/h8-12,14,16H,3-7H2,1-2H3,(H2,23,24,25)
• InChIKey: QMFIWNQZCKYYFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.604905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4438581
• LogD (pH = 7.4): 2.4465504
• Log P: 2.446585
• 摩尔折射率: 107.4916 cm^3
• 极化性: 37.86691 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: 2.27
• LOG S: -5.45
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4