N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 475258
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c1(c2nc(ncc2C)NCCCn2nc(cc2C)C)cn(nc1)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCNc1ncc(c(n1)c1cnn(c1)C)C
• InChI: InChI=1S/C17H23N7/c1-12-9-19-17(21-16(12)15-10-20-23(4)11-15)18-6-5-7-24-14(3)8-13(2)22-24/h8-11H,5-7H2,1-4H3,(H,18,19,21)
• InChIKey: XIHULPHWUOKMNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.398273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7914653
• LogD (pH = 7.4): 1.79607
• Log P: 1.7961289
• 摩尔折射率: 119.1699 cm^3
• 极化性: 36.338123 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: 2.15
• LOG S: -3.41
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6