4-[(1-methoxypropan-2-yl)amino]-5-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 626955
• 分子式: C23H25N5O2S2
• 平均质量: 467.6069
• 单一同位素质量: 467.14496707
• SMILES: c12c(c(sc1ncnc2NC(COC)C)C(=O)NCCc1nc(cs1)c1ccccc1)C
• Canonical SMILES: COCC(Nc1ncnc2c1c(C)c(s2)C(=O)NCCc1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C23H25N5O2S2/c1-14(11-30-3)27-21-19-15(2)20(32-23(19)26-13-25-21)22(29)24-10-9-18-28-17(12-31-18)16-7-5-4-6-8-16/h4-8,12-14H,9-11H2,1-3H3,(H,24,29)(H,25,26,27)
• InChIKey: ABVUXMAOVPZKSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methoxypropan-2-yl)amino]-5-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(1-methoxypropan-2-yl)amino]-5-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(2-methoxy-1-methylethyl)amino]-5-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.622385
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.175301
• LogD (pH = 7.4): 4.176737
• Log P: 4.1767554
• 摩尔折射率: 129.3966 cm^3
• 极化性: 49.861412 Å^3
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.98
• LOG S: -7.2
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 8