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

• ChemBase编号: 717218
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccccc1OC)O
• InChI: InChI=1S/C20H24N4O3S/c1-4-14(25)10-22-19(26)17-12(2)16-18(23-11-24-20(16)28-17)21-9-13-7-5-6-8-15(13)27-3/h5-8,11,14,25H,4,9-10H2,1-3H3,(H,22,26)(H,21,23,24)
• InChIKey: YMIFTTRCDWCUIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.414762
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.894998
• LogD (pH = 7.4): 2.8964143
• Log P: 2.8964324
• 摩尔折射率: 111.6336 cm^3
• 极化性: 41.761112 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: 2.92
• LOG S: -5.3
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 6