5,6-dimethyl-4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]thieno[2,3-d]pyrimidine

• ChemBase编号: 695558
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c12c(sc(c2C)C)ncnc1N1CCc2n(c(nn2)C(C)C)CC1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C17H22N6S/c1-10(2)15-21-20-13-5-6-22(7-8-23(13)15)16-14-11(3)12(4)24-17(14)19-9-18-16/h9-10H,5-8H2,1-4H3
• InChIKey: ITGHEKMKGXXMDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]thieno[2,3-d]pyrimidine
• IUPAC传统名: 4-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-5,6-dimethylthieno[2,3-d]pyrimidine
• 别名: 7-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-isopropyl-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): 3.5208616
• LogD (pH = 7.4): 3.5293653
• Log P: 3.5294745
• 摩尔折射率: 99.2344 cm^3
• 极化性: 36.174145 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: 2.13
• LOG S: -3.52
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2