N-methyl-5-{2-methylthieno[2,3-d]pyrimidin-4-yl}-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 839563
• 分子式: C16H16N4OS2
• 平均质量: 344.45444
• 单一同位素质量: 344.07655315
• SMILES: c1(c2c(nc(n1)C)scc2)N1Cc2c(sc(c2)C(=O)NC)CC1
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C16H16N4OS2/c1-9-18-14(11-4-6-22-16(11)19-9)20-5-3-12-10(8-20)7-13(23-12)15(21)17-2/h4,6-7H,3,5,8H2,1-2H3,(H,17,21)
• InChIKey: YVMTXLWQZDIWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{2-methylthieno[2,3-d]pyrimidin-4-yl}-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: N-methyl-5-{2-methylthieno[2,3-d]pyrimidin-4-yl}-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: N-methyl-5-(2-methylthieno[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.221173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3523865
• LogD (pH = 7.4): 3.450968
• Log P: 3.452385
• 摩尔折射率: 94.0632 cm^3
• 极化性: 34.64529 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.41
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2