1-(2,6-dimethoxypyridin-3-yl)-3-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]urea

• ChemBase编号: 653523
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: n1(c(cc(n1)C)CNC(=O)Nc1c(nc(cc1)OC)OC)C
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C14H19N5O3/c1-9-7-10(19(2)18-9)8-15-14(20)16-11-5-6-12(21-3)17-13(11)22-4/h5-7H,8H2,1-4H3,(H2,15,16,20)
• InChIKey: PDTPKQFPSQDSES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethoxypyridin-3-yl)-3-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]urea
• IUPAC传统名: 1-(2,6-dimethoxypyridin-3-yl)-3-[(2,5-dimethylpyrazol-3-yl)methyl]urea
• 别名: N-(2,6-dimethoxypyridin-3-yl)-N'-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.374159
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.95983326
• LogD (pH = 7.4): 0.9606367
• Log P: 0.9606913
• 摩尔折射率: 93.8759 cm^3
• 极化性: 30.48079 Å^3
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.38
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 5