N-butyl-4-{[2-(4-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 608849
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccc(cc1)OC)C)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1sc2c(c1C)c(NCCc1ccc(cc1)OC)ncn2
• InChI: InChI=1S/C21H26N4O2S/c1-4-5-11-23-20(26)18-14(2)17-19(24-13-25-21(17)28-18)22-12-10-15-6-8-16(27-3)9-7-15/h6-9,13H,4-5,10-12H2,1-3H3,(H,23,26)(H,22,24,25)
• InChIKey: YOONDGKEDJULED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.63062
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.258435
• LogD (pH = 7.4): 4.2599773
• Log P: 4.2599974
• 摩尔折射率: 115.0271 cm^3
• 极化性: 42.888466 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 4.88
• LOG S: -6.15
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6