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

• ChemBase编号: 459448
• 分子式: C17H23N7S
• 平均质量: 357.47642
• 单一同位素质量: 357.17356477
• SMILES: n1(c(nnc1C1CCN(c2c3c(ncn2)scc3)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)c1ncnc2c1ccs2)C
• InChI: InChI=1S/C17H23N7S/c1-22(2)10-14-20-21-15(23(14)3)12-4-7-24(8-5-12)16-13-6-9-25-17(13)19-11-18-16/h6,9,11-12H,4-5,7-8,10H2,1-3H3
• InChIKey: WYZDBRJEAGQPSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-methyl-5-(1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl})amine
• IUPAC传统名: dimethyl({[4-methyl-5-(1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,4-triazol-3-yl]methyl})amine
• 别名: N,N-dimethyl-1-[4-methyl-5-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.43499288
• LogD (pH = 7.4): 1.4881555
• Log P: 1.5478082
• 摩尔折射率: 102.9314 cm^3
• 极化性: 37.94194 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.78
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4