7-{2-methylthieno[3,2-d]pyrimidin-4-yl}-3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 666750
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: n12c(nnc1CCN(c1c3c(nc(n1)C)ccs3)CC2)C(C)C
• Canonical SMILES: Cc1nc(N2CCc3n(CC2)c(nn3)C(C)C)c2c(n1)ccs2
• InChI: InChI=1S/C16H20N6S/c1-10(2)15-20-19-13-4-6-21(7-8-22(13)15)16-14-12(5-9-23-14)17-11(3)18-16/h5,9-10H,4,6-8H2,1-3H3
• InChIKey: DHQPIKZVLKUVJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8595028
• LogD (pH = 7.4): 2.9300377
• Log P: 2.9310124
• 摩尔折射率: 93.4367 cm^3
• 极化性: 35.069195 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -5.02
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2