N,N-diethyl-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 444247
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(c(c2c(s1)ncnc2N1CCN(CC1)C)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(ncn2)N1CCN(CC1)C)CC
• InChI: InChI=1S/C17H25N5OS/c1-5-21(6-2)17(23)14-12(3)13-15(18-11-19-16(13)24-14)22-9-7-20(4)8-10-22/h11H,5-10H2,1-4H3
• InChIKey: WTCRXVCBLMFJOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,N-diethyl-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,N-diethyl-5-methyl-4-(4-methyl-1-piperazinyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.50834733
• LogD (pH = 7.4): 2.1462796
• Log P: 2.5003123
• 摩尔折射率: 100.0015 cm^3
• 极化性: 37.182426 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.17
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2