4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methyl-N-[3-(methylsulfanyl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 579510
• 分子式: C21H26N4O2S2
• 平均质量: 430.58674
• 单一同位素质量: 430.14971809
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1sc2c(c1C)c(NCCc1cccc(c1)OC)ncn2
• InChI: InChI=1S/C21H26N4O2S2/c1-14-17-19(22-10-8-15-6-4-7-16(12-15)27-2)24-13-25-21(17)29-18(14)20(26)23-9-5-11-28-3/h4,6-7,12-13H,5,8-11H2,1-3H3,(H,23,26)(H,22,24,25)
• InChIKey: MKRKHKCOCJJKNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methyl-N-[3-(methylsulfanyl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methyl-N-[3-(methylsulfanyl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methyl-N-[3-(methylthio)propyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.630207
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9427724
• LogD (pH = 7.4): 3.9443147
• Log P: 3.9443345
• 摩尔折射率: 122.9908 cm^3
• 极化性: 45.952076 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.49
• LOG S: -6.65
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 8