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

• ChemBase编号: 708130
• 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(ccn2)NC)CC1)CC)Cn1nccc1
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C18H25N9/c1-3-27-16(13-26-10-4-8-21-26)23-24-17(27)14-6-11-25(12-7-14)18-20-9-5-15(19-2)22-18/h4-5,8-10,14H,3,6-7,11-13H2,1-2H3,(H,19,20,22)
• InChIKey: XWPGNNYQENAFPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.20637229
• LogD (pH = 7.4): 0.8639905
• Log P: 1.0236299
• 摩尔折射率: 119.5004 cm^3
• 极化性: 38.3786 Å^3
• 极化表面积: 89.58 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: 2.48
• LOG S: -4.0
• 极化表面积: 89.58 Å^2
• 可自由旋转的化学键: 6