4-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 724337
• 分子式: C18H25N9
• 平均质量: 367.4514
• 单一同位素质量: 367.22329185
• SMILES: c1(n(c(nn1)C1CCN(c2nc(nc(c2)C)N)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1cc(C)nc(n1)N)Cn1cccn1
• InChI: InChI=1S/C18H25N9/c1-3-27-16(12-26-8-4-7-20-26)23-24-17(27)14-5-9-25(10-6-14)15-11-13(2)21-18(19)22-15/h4,7-8,11,14H,3,5-6,9-10,12H2,1-2H3,(H2,19,21,22)
• InChIKey: AXGIGKWMSKFPMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022736
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.99021196
• LogD (pH = 7.4): 0.14516322
• Log P: 0.8532959
• 摩尔折射率: 118.5985 cm^3
• 极化性: 38.30292 Å^3
• 极化表面积: 103.57 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.84
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 5