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

• ChemBase编号: 652249
• 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)NC(CC)C
• Canonical SMILES: CCC(NC(=O)c1sc2c(c1C)c(NCCc1ccc(cc1)OC)ncn2)C
• InChI: InChI=1S/C21H26N4O2S/c1-5-13(2)25-20(26)18-14(3)17-19(23-12-24-21(17)28-18)22-11-10-15-6-8-16(27-4)9-7-15/h6-9,12-13H,5,10-11H2,1-4H3,(H,25,26)(H,22,23,24)
• InChIKey: ISQWBFKEVSBYLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.741377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.230444
• LogD (pH = 7.4): 4.2319837
• Log P: 4.2320037
• 摩尔折射率: 114.8449 cm^3
• 极化性: 42.888474 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 4.66
• LOG S: -5.89
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6