3-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-1-[2-(6-hydroxypyrimidin-4-yl)ethyl]urea

• ChemBase编号: 769424
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(Nc1c(CN(C2CCCCC2)C)cccc1)NCCc1cc(ncn1)O
• Canonical SMILES: O=C(Nc1ccccc1CN(C1CCCCC1)C)NCCc1ncnc(c1)O
• InChI: InChI=1S/C21H29N5O2/c1-26(18-8-3-2-4-9-18)14-16-7-5-6-10-19(16)25-21(28)22-12-11-17-13-20(27)24-15-23-17/h5-7,10,13,15,18H,2-4,8-9,11-12,14H2,1H3,(H2,22,25,28)(H,23,24,27)
• InChIKey: GWTXSEYWJGGHTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-1-[2-(6-hydroxypyrimidin-4-yl)ethyl]urea
• IUPAC传统名: 3-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-1-[2-(6-hydroxypyrimidin-4-yl)ethyl]urea
• 别名: N-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-N'-[2-(6-hydroxypyrimidin-4-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.747033
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.06058719
• LogD (pH = 7.4): 1.3903054
• Log P: 3.2520936
• 摩尔折射率: 111.7998 cm^3
• 极化性: 42.12124 Å^3
• 极化表面积: 90.38 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: 5
• 质子供体: 3
• Log P: 1.78
• LOG S: -3.52
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 7