3-methyl-1-[3-(2-methylpyrimidin-4-yl)phenyl]-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 767392
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Nc1cc(c2nc(ncc2)C)ccc1)C
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)NC(=O)N(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C20H24N6O/c1-13-18(14(2)26(5)24-13)12-25(4)20(27)23-17-8-6-7-16(11-17)19-9-10-21-15(3)22-19/h6-11H,12H2,1-5H3,(H,23,27)
• InChIKey: XKUVGPZIFLMYOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[3-(2-methylpyrimidin-4-yl)phenyl]-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 3-methyl-1-[3-(2-methylpyrimidin-4-yl)phenyl]-3-[(trimethylpyrazol-4-yl)methyl]urea
• 别名: N-methyl-N'-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.191616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5517037
• LogD (pH = 7.4): 2.5553577
• Log P: 2.5554051
• 摩尔折射率: 118.7012 cm^3
• 极化性: 40.793102 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 1.24
• LOG S: -2.92
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4