3-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-1-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]urea

• ChemBase编号: 514899
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(c(c(nn1C)CC)C)NC(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)NCCc1nc(C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C19H28N6O/c1-5-15-12(2)18(25(4)24-15)23-19(26)20-11-10-17-21-13(3)14-8-6-7-9-16(14)22-17/h5-11H2,1-4H3,(H2,20,23,26)
• InChIKey: FGNABWRMVDKLCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-1-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]urea
• IUPAC传统名: 3-(5-ethyl-2,4-dimethylpyrazol-3-yl)-1-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]urea
• 别名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-N'-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.936355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.891436
• LogD (pH = 7.4): 2.89217
• Log P: 2.8921793
• 摩尔折射率: 114.0476 cm^3
• 极化性: 38.186058 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.68
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5