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

• ChemBase编号: 361710
• 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)NCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CNC(=O)c1sc2c(c1C)c(NCCCN1CCCC1=O)ncn2
• InChI: InChI=1S/C23H27N5O2S/c1-15-6-3-7-17(12-15)13-25-22(30)20-16(2)19-21(26-14-27-23(19)31-20)24-9-5-11-28-10-4-8-18(28)29/h3,6-7,12,14H,4-5,8-11,13H2,1-2H3,(H,25,30)(H,24,26,27)
• InChIKey: KEFQGWHZTLNXLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(3-methylphenyl)methyl]-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-N-[(3-methylphenyl)methyl]-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-N-(3-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: 14.603789
• 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: 46.38221 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: 3.76
• LOG S: -5.54
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8