N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 357239
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NCc1cn(nc1)CC
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NCc1cnn(c1)CC
• InChI: InChI=1S/C17H23N7/c1-4-8-24-13(3)15(11-21-24)16-6-7-18-17(22-16)19-9-14-10-20-23(5-2)12-14/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,18,19,22)
• InChIKey: HSYUBEVEXNRQMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.415749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.247617
• LogD (pH = 7.4): 2.2502346
• Log P: 2.2502682
• 摩尔折射率: 119.2166 cm^3
• 极化性: 36.491962 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.31
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 7