4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methyl-N-[2-(methylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 386813
• 分子式: C21H23N5OS2
• 平均质量: 425.57022
• 单一同位素质量: 425.13440238
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c[nH]c2c1cccc2)C)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1sc2c(c1C)c(NCCc1c[nH]c3c1cccc3)ncn2
• InChI: InChI=1S/C21H23N5OS2/c1-13-17-19(22-8-7-14-11-24-16-6-4-3-5-15(14)16)25-12-26-21(17)29-18(13)20(27)23-9-10-28-2/h3-6,11-12,24H,7-10H2,1-2H3,(H,23,27)(H,22,25,26)
• InChIKey: CBIFAHJAZYIQEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methyl-N-[2-(methylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methyl-N-[2-(methylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methyl-N-[2-(methylthio)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.617943
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.9833388
• LogD (pH = 7.4): 3.984881
• Log P: 3.9849005
• 摩尔折射率: 122.9027 cm^3
• 极化性: 46.786304 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 4.18
• LOG S: -6.9
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7