3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]urea

• ChemBase编号: 827641
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1n(ncc1)CC1CC=CCC1
• Canonical SMILES: O=C(Nc1ccnn1CC1CCC=CC1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H26N6O2/c1-14-12-15(2)24(19(27)22-14)11-10-20-18(26)23-17-8-9-21-25(17)13-16-6-4-3-5-7-16/h3-4,8-9,12,16H,5-7,10-11,13H2,1-2H3,(H2,20,23,26)
• InChIKey: DSWGJROUUVBWFU-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-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]urea
• IUPAC传统名: 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]urea
• 别名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N'-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.333133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2344253
• LogD (pH = 7.4): 1.2344905
• Log P: 1.234492
• 摩尔折射率: 117.8148 cm^3
• 极化性: 38.87624 Å^3
• 极化表面积: 91.62 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: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.28
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 6