N-butyl-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 825242
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NCCCC
• Canonical SMILES: CCCCNc1nccc(n1)c1cnn(c1C)CCC
• InChI: InChI=1S/C15H23N5/c1-4-6-8-16-15-17-9-7-14(19-15)13-11-18-20(10-5-2)12(13)3/h7,9,11H,4-6,8,10H2,1-3H3,(H,16,17,19)
• InChIKey: IGQYYMOHNCBEIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-butyl-4-(5-methyl-1-propylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-butyl-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.738568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0621583
• LogD (pH = 7.4): 3.0649898
• Log P: 3.065026
• 摩尔折射率: 94.8256 cm^3
• 极化性: 32.029354 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.21
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 10