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

• ChemBase编号: 837567
• 分子式: C24H22F2N4O3S
• 平均质量: 484.5182864
• 单一同位素质量: 484.13806802
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)NCc1c(c(F)ccc1)F
• Canonical SMILES: COc1c(cccc1OC)CNc1ncnc2c1c(C)c(s2)C(=O)NCc1cccc(c1F)F
• InChI: InChI=1S/C24H22F2N4O3S/c1-13-18-22(27-11-15-7-5-9-17(32-2)20(15)33-3)29-12-30-24(18)34-21(13)23(31)28-10-14-6-4-8-16(25)19(14)26/h4-9,12H,10-11H2,1-3H3,(H,28,31)(H,27,29,30)
• InChIKey: IHGPJVOXZKRODI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.474624
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.4982104
• LogD (pH = 7.4): 4.4996247
• Log P: 4.499643
• 摩尔折射率: 127.9071 cm^3
• 极化性: 47.122665 Å^3
• 极化表面积: 85.37 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: 2
• Log P: 4.56
• LOG S: -7.22
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6