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

• ChemBase编号: 348094
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(OC)cccc1)C)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1sc2c(c1C)c(NCCc1ccccc1OC)ncn2
• InChI: InChI=1S/C20H24N4O3S/c1-13-16-18(21-10-8-14-6-3-4-7-15(14)27-2)23-12-24-20(16)28-17(13)19(26)22-9-5-11-25/h3-4,6-7,12,25H,5,8-11H2,1-2H3,(H,22,26)(H,21,23,24)
• InChIKey: VLVHRXJXVUVVIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.608368
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.3043938
• LogD (pH = 7.4): 2.305936
• Log P: 2.305956
• 摩尔折射率: 112.3112 cm^3
• 极化性: 41.689453 Å^3
• 极化表面积: 96.37 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: 5
• 质子供体: 3
• Log P: 3.05
• LOG S: -5.17
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 8