N,5-dimethyl-4-[(oxolan-3-yl)amino]-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 544591
• 分子式: C21H21N5O2S3
• 平均质量: 471.61874
• 单一同位素质量: 471.08573794
• SMILES: c1(c(c2c(s1)ncnc2NC1CCOC1)C)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)NC1COCC1)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C21H21N5O2S3/c1-12-16-18(24-13-5-6-28-9-13)22-11-23-20(16)31-17(12)21(27)26(2)8-14-10-30-19(25-14)15-4-3-7-29-15/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3,(H,22,23,24)
• InChIKey: HHXXWTODBNHVLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-4-[(oxolan-3-yl)amino]-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,5-dimethyl-4-(oxolan-3-ylamino)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,5-dimethyl-4-(tetrahydro-3-furanylamino)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.803864
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.470782
• LogD (pH = 7.4): 3.4721758
• Log P: 3.4721937
• 摩尔折射率: 135.1198 cm^3
• 极化性: 47.197506 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.5
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6