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

• ChemBase编号: 632333
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCn1nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)CCNc1nccc(n1)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C17H23N7/c1-11-10-12(2)24(21-11)9-8-19-17-18-7-6-15(20-17)16-13(3)22-23(5)14(16)4/h6-7,10H,8-9H2,1-5H3,(H,18,19,20)
• InChIKey: HUUKWSQGMAWYIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.893237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5472395
• LogD (pH = 7.4): 1.5535979
• Log P: 1.5536792
• 摩尔折射率: 119.0045 cm^3
• 极化性: 36.25571 Å^3
• 极化表面积: 73.45 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: 1
• Log P: 1.58
• LOG S: -2.92
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5