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

• ChemBase编号: 619235
• 分子式: C17H23N7S
• 平均质量: 357.47642
• 单一同位素质量: 357.17356477
• SMILES: n1(c(nnc1CN(C)C)C1CN(c2c3sccc3ncn2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)c1ncnc2c1scc2)C
• InChI: InChI=1S/C17H23N7S/c1-22(2)10-14-20-21-16(23(14)3)12-5-4-7-24(9-12)17-15-13(6-8-25-15)18-11-19-17/h6,8,11-12H,4-5,7,9-10H2,1-3H3
• InChIKey: VEQDVIKKYQYUCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-methyl-5-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methyl})amine
• IUPAC传统名: dimethyl({[4-methyl-5-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-3-yl)-1,2,4-triazol-3-yl]methyl})amine
• 别名: N,N-dimethyl-1-[4-methyl-5-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-3-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): 0.6202506
• LogD (pH = 7.4): 1.6634305
• Log P: 1.722104
• 摩尔折射率: 102.4528 cm^3
• 极化性: 38.592434 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: 2.09
• LOG S: -2.58
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4