3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]urea

• ChemBase编号: 378983
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(n(ncc1)CC1CC=CCC1)NC(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: O=C(Nc1ccnn1CC1CCC=CC1)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H24N6O2/c1-13-21-15(11-17(25)22-13)7-9-19-18(26)23-16-8-10-20-24(16)12-14-5-3-2-4-6-14/h2-3,8,10-11,14H,4-7,9,12H2,1H3,(H2,19,23,26)(H,21,22,25)
• InChIKey: JBXBTSJQPQKIRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]urea
• IUPAC传统名: 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]urea
• 别名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N'-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.988809
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.3059487
• LogD (pH = 7.4): 2.3060162
• Log P: 2.3060281
• 摩尔折射率: 111.8856 cm^3
• 极化性: 37.041985 Å^3
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.07
• LOG S: -2.71
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 6