N,N,2-trimethyl-7-{2-methylthieno[3,2-d]pyrimidin-4-yl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 336537
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(n2c(nc1C)CN(c1c3c(nc(n1)C)ccs3)CC2)C(=O)N(C)C
• Canonical SMILES: Cc1nc(N2CCn3c(C2)nc(c3C(=O)N(C)C)C)c2c(n1)ccs2
• InChI: InChI=1S/C17H20N6OS/c1-10-14(17(24)21(3)4)23-7-6-22(9-13(23)18-10)16-15-12(5-8-25-15)19-11(2)20-16/h5,8H,6-7,9H2,1-4H3
• InChIKey: QZGOMGPXIGEALE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-7-{2-methylthieno[3,2-d]pyrimidin-4-yl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: N,N,2-trimethyl-7-{2-methylthieno[3,2-d]pyrimidin-4-yl}-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: N,N,2-trimethyl-7-(2-methylthieno[3,2-d]pyrimidin-4-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6733047
• LogD (pH = 7.4): 1.7524052
• Log P: 1.7534792
• 摩尔折射率: 98.2198 cm^3
• 极化性: 37.040867 Å^3
• 极化表面积: 67.15 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: 0.21
• LOG S: -3.94
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2