4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 818727
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c1(c(nn(c1)CCC)C)c1nc(NC(c2cn(nc2)C)C)ncc1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NC(c1cnn(c1)C)C)C
• InChI: InChI=1S/C17H23N7/c1-5-8-24-11-15(13(3)22-24)16-6-7-18-17(21-16)20-12(2)14-9-19-23(4)10-14/h6-7,9-12H,5,8H2,1-4H3,(H,18,20,21)
• InChIKey: XMPMXLVKPMORLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(3-methyl-1-propylpyrazol-4-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]pyrimidin-2-amine
• 别名: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.039085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2396486
• LogD (pH = 7.4): 2.2418163
• Log P: 2.2418442
• 摩尔折射率: 118.3286 cm^3
• 极化性: 36.49158 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.12
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 10