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

• ChemBase编号: 532393
• 分子式: C20H25N5OS2
• 平均质量: 415.5754
• 单一同位素质量: 415.15005245
• SMILES: c12c(c(sc1ncnc2N1CCN(CC1)C)C(=O)NC(c1sccc1)CC)C
• Canonical SMILES: CCC(c1cccs1)NC(=O)c1sc2c(c1C)c(ncn2)N1CCN(CC1)C
• InChI: InChI=1S/C20H25N5OS2/c1-4-14(15-6-5-11-27-15)23-19(26)17-13(2)16-18(21-12-22-20(16)28-17)25-9-7-24(3)8-10-25/h5-6,11-12,14H,4,7-10H2,1-3H3,(H,23,26)
• InChIKey: PCPDUBYRWGHREH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.564938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.147145
• LogD (pH = 7.4): 3.785233
• Log P: 4.1394725
• 摩尔折射率: 116.0529 cm^3
• 极化性: 43.593582 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.64
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4