4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-7-methylthieno[3,2-d]pyrimidine

• ChemBase编号: 430735
• 分子式: C14H15N5S
• 平均质量: 285.3674
• 单一同位素质量: 285.10481651
• SMILES: c12c(N3Cc4n(cnc4)CCC3)ncnc2c(cs1)C
• Canonical SMILES: Cc1csc2c1ncnc2N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C14H15N5S/c1-10-7-20-13-12(10)16-8-17-14(13)18-3-2-4-19-9-15-5-11(19)6-18/h5,7-9H,2-4,6H2,1H3
• InChIKey: OTPRVSVWGNYOSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6857284
• LogD (pH = 7.4): 2.1330864
• Log P: 2.1656485
• 摩尔折射率: 80.7117 cm^3
• 极化性: 30.569897 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.16
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 1