N-[(7-{2-methylthieno[2,3-d]pyrimidin-4-yl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]acetamide

• ChemBase编号: 762591
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCc2n(c(nn2)CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCc1nnc2n1CCN(CC2)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C16H19N7OS/c1-10-18-15(12-4-8-25-16(12)19-10)22-5-3-13-20-21-14(9-17-11(2)24)23(13)7-6-22/h4,8H,3,5-7,9H2,1-2H3,(H,17,24)
• InChIKey: ZMZRUKVTJBDBNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{2-methylthieno[2,3-d]pyrimidin-4-yl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(7-{2-methylthieno[2,3-d]pyrimidin-4-yl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]acetamide
• 别名: N-{[7-(2-methylthieno[2,3-d]pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.984407
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5743582
• LogD (pH = 7.4): 0.6785151
• Log P: 0.6800217
• 摩尔折射率: 97.3634 cm^3
• 极化性: 35.75637 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.68
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 3