methyl 5-methyl-4-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 535092
• 分子式: C16H18N4O2S2
• 平均质量: 362.46972
• 单一同位素质量: 362.08711784
• SMILES: c12c(c(sc1ncnc2N(CCc1c(ncs1)C)C)C(=O)OC)C
• Canonical SMILES: COC(=O)c1sc2c(c1C)c(ncn2)N(CCc1scnc1C)C
• InChI: InChI=1S/C16H18N4O2S2/c1-9-12-14(20(3)6-5-11-10(2)19-8-23-11)17-7-18-15(12)24-13(9)16(21)22-4/h7-8H,5-6H2,1-4H3
• InChIKey: LOCNAXOKZPVUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-methyl-4-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: methyl 5-methyl-4-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxylate
• 别名: methyl 5-methyl-4-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5714424
• LogD (pH = 7.4): 3.5806794
• Log P: 3.5807981
• 摩尔折射率: 96.6697 cm^3
• 极化性: 36.0331 Å^3
• 极化表面积: 68.21 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: 0
• Log P: 2.96
• LOG S: -4.37
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6