5-methyl-N-[(2-methylphenyl)methyl]-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 431184
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)NCc1c(C)cccc1
• Canonical SMILES: O=C1CCCN1CCCNc1ncnc2c1c(C)c(s2)C(=O)NCc1ccccc1C
• InChI: InChI=1S/C23H27N5O2S/c1-15-7-3-4-8-17(15)13-25-22(30)20-16(2)19-21(26-14-27-23(19)31-20)24-10-6-12-28-11-5-9-18(28)29/h3-4,7-8,14H,5-6,9-13H2,1-2H3,(H,25,30)(H,24,26,27)
• InChIKey: YKDRKLOFYYLYBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(2-methylphenyl)methyl]-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-N-[(2-methylphenyl)methyl]-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-N-(2-methylbenzyl)-4-{[3-(2-oxo-1-pyrrolidinyl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.610621
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8494637
• LogD (pH = 7.4): 2.8510115
• Log P: 2.8510313
• 摩尔折射率: 125.0275 cm^3
• 极化性: 46.38243 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 3.71
• LOG S: -5.29
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8