N-[(7-{7-methylthieno[3,2-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: 839641
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: c12c(N3CCc4n(c(nn4)CNC(=O)C)CC3)ncnc2c(cs1)C
• Canonical SMILES: CC(=O)NCc1nnc2n1CCN(CC2)c1ncnc2c1scc2C
• InChI: InChI=1S/C16H19N7OS/c1-10-8-25-15-14(10)18-9-19-16(15)22-4-3-12-20-21-13(7-17-11(2)24)23(12)6-5-22/h8-9H,3-7H2,1-2H3,(H,17,24)
• InChIKey: XYMADWFFLJVJCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{7-methylthieno[3,2-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-{7-methylthieno[3,2-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-(7-methylthieno[3,2-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: 13.136188
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.54780203
• LogD (pH = 7.4): 0.5531276
• Log P: 0.5531966
• 摩尔折射率: 97.4556 cm^3
• 极化性: 36.386284 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: 0.58
• LOG S: -2.3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 3