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

• ChemBase编号: 395133
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(OC)cccc1)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1sc2c(c1C)c(NCCc1ccccc1OC)ncn2
• InChI: InChI=1S/C19H22N4O2S/c1-4-20-18(24)16-12(2)15-17(22-11-23-19(15)26-16)21-10-9-13-7-5-6-8-14(13)25-3/h5-8,11H,4,9-10H2,1-3H3,(H,20,24)(H,21,22,23)
• InChIKey: GFTYJLSONGKJCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.634448
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2913437
• LogD (pH = 7.4): 3.2928865
• Log P: 3.292906
• 摩尔折射率: 105.9021 cm^3
• 极化性: 39.212204 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.82
• LOG S: -5.51
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5