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

• ChemBase编号: 509052
• 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)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(NCCc1ccc(cc1)OC)ncn2)CC
• InChI: InChI=1S/C21H26N4O2S/c1-5-25(6-2)21(26)18-14(3)17-19(23-13-24-20(17)28-18)22-12-11-15-7-9-16(27-4)10-8-15/h7-10,13H,5-6,11-12H2,1-4H3,(H,22,23,24)
• InChIKey: SGPZNMMYTVMYFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.011385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8718503
• LogD (pH = 7.4): 3.8733706
• Log P: 3.8733902
• 摩尔折射率: 115.5474 cm^3
• 极化性: 42.888504 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 4.04
• LOG S: -4.98
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5