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

• ChemBase编号: 350596
• 分子式: C15H20N8
• 平均质量: 312.3729
• 单一同位素质量: 312.18109268
• SMILES: c1(c2nc(ncc2C)NCCc2n(cnn2)CC)cn(nc1)C
• Canonical SMILES: CCn1cnnc1CCNc1ncc(c(n1)c1cnn(c1)C)C
• InChI: InChI=1S/C15H20N8/c1-4-23-10-18-21-13(23)5-6-16-15-17-7-11(2)14(20-15)12-8-19-22(3)9-12/h7-10H,4-6H2,1-3H3,(H,16,17,20)
• InChIKey: ITGPXDQDXYDQIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.113571
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7095127
• LogD (pH = 7.4): 0.71184164
• Log P: 0.7118714
• 摩尔折射率: 103.0262 cm^3
• 极化性: 33.705547 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.91
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6