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

• ChemBase编号: 413833
• 分子式: C17H24N10
• 平均质量: 368.43946
• 单一同位素质量: 368.21854082
• SMILES: c1(n(c(nn1)C1CCN(c2nc(ccn2)NC)CC1)CC)Cn1ncnc1
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)c1nnc(n1CC)Cn1cncn1
• InChI: InChI=1S/C17H24N10/c1-3-27-15(10-26-12-19-11-21-26)23-24-16(27)13-5-8-25(9-6-13)17-20-7-4-14(18-2)22-17/h4,7,11-13H,3,5-6,8-10H2,1-2H3,(H,18,20,22)
• InChIKey: FRUMZPAHQALVAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-5-(1H-1,2,4-triazol-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-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-N-methylpyrimidin-4-amine
• 别名: 2-{4-[4-ethyl-5-(1H-1,2,4-triazol-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: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.8929457
• LogD (pH = 7.4): 0.17747019
• Log P: 0.33711022
• 摩尔折射率: 118.6745 cm^3
• 极化性: 37.524612 Å^3
• 极化表面积: 102.47 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: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.13
• 极化表面积: 102.47 Å^2
• 可自由旋转的化学键: 6