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

• ChemBase编号: 738993
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c12c(c(sc1ncnc2N1Cc2n(cnc2)CCC1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1sc2c(c1C)c(ncn2)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H17N5O2S/c1-10-12-14(18-8-19-15(12)24-13(10)16(22)23-2)20-4-3-5-21-9-17-6-11(21)7-20/h6,8-9H,3-5,7H2,1-2H3
• InChIKey: DSXVPHPFJHSPOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8013306
• LogD (pH = 7.4): 2.2505898
• Log P: 2.2831767
• 摩尔折射率: 92.8457 cm^3
• 极化性: 34.411438 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 1.19
• LOG S: -2.72
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3