4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 664029
• 分子式: C17H20N10
• 平均质量: 364.4077
• 单一同位素质量: 364.18724069
• SMILES: c1(n(c(nn1)C1CCN(c2c3c(ncn2)[nH]cc3)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncnc2c1cc[nH]2)Cn1cncn1
• InChI: InChI=1S/C17H20N10/c1-25-14(8-27-11-18-9-22-27)23-24-16(25)12-3-6-26(7-4-12)17-13-2-5-19-15(13)20-10-21-17/h2,5,9-12H,3-4,6-8H2,1H3,(H,19,20,21)
• InChIKey: WHESGYGOUXQRQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• 别名: 4-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.562928
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2072461
• LogD (pH = 7.4): 0.09967476
• Log P: 0.29496217
• 摩尔折射率: 114.8252 cm^3
• 极化性: 37.23004 Å^3
• 极化表面积: 106.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.78
• 极化表面积: 106.23 Å^2
• 可自由旋转的化学键: 4