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

• ChemBase编号: 612534
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)NCc1ccccc1OC
• InChI: InChI=1S/C20H24N4O3S/c1-13-16-18(21-9-6-10-26-2)23-12-24-20(16)28-17(13)19(25)22-11-14-7-4-5-8-15(14)27-3/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,22,25)(H,21,23,24)
• InChIKey: BXQWWJOYVRLOPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.543837
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.658855
• LogD (pH = 7.4): 2.6604013
• Log P: 2.6604211
• 摩尔折射率: 112.3074 cm^3
• 极化性: 41.83219 Å^3
• 极化表面积: 85.37 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: 2
• Log P: 3.38
• LOG S: -5.2
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 7