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

• ChemBase编号: 630119
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(OC)cccc1)C)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1sc2c(c1C)c(NCCc1ccccc1OC)ncn2
• InChI: InChI=1S/C19H22N4O3S/c1-12-15-17(20-8-7-13-5-3-4-6-14(13)26-2)22-11-23-19(15)27-16(12)18(25)21-9-10-24/h3-6,11,24H,7-10H2,1-2H3,(H,21,25)(H,20,22,23)
• InChIKey: RQTOMUYBSJDNTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.555911
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.2444353
• LogD (pH = 7.4): 2.2459764
• Log P: 2.2459962
• 摩尔折射率: 107.4458 cm^3
• 极化性: 39.85383 Å^3
• 极化表面积: 96.37 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: 5
• 质子供体: 3
• Log P: 2.73
• LOG S: -4.8
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 7