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

• ChemBase编号: 769506
• 分子式: C17H19N9S
• 平均质量: 381.45806
• 单一同位素质量: 381.14841265
• SMILES: c1(n(c(nn1)C1CCN(c2c3sccc3ncn2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncnc2c1scc2)Cn1cncn1
• InChI: InChI=1S/C17H19N9S/c1-24-14(8-26-11-18-9-21-26)22-23-16(24)12-2-5-25(6-3-12)17-15-13(4-7-27-15)19-10-20-17/h4,7,9-12H,2-3,5-6,8H2,1H3
• InChIKey: CGYWNDFZISJLDK-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-{thieno[3,2-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-{thieno[3,2-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}thieno[3,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.082209
• LogD (pH = 7.4): 1.0905066
• Log P: 1.0906132
• 摩尔折射率: 116.7542 cm^3
• 极化性: 38.85972 Å^3
• 极化表面积: 90.44 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: 0
• Log P: 1.14
• LOG S: -2.96
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 4