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

• ChemBase编号: 837142
• 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)N(Cc1ccccc1)C
• Canonical SMILES: O=C1CCCN1CCCNc1ncnc2c1c(C)c(s2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H27N5O2S/c1-16-19-21(24-11-7-13-28-12-6-10-18(28)29)25-15-26-22(19)31-20(16)23(30)27(2)14-17-8-4-3-5-9-17/h3-5,8-9,15H,6-7,10-14H2,1-2H3,(H,24,25,26)
• InChIKey: OIUHHSHLROJPLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.212715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5597384
• LogD (pH = 7.4): 2.5612664
• Log P: 2.561286
• 摩尔折射率: 124.883 cm^3
• 极化性: 46.45836 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 3.17
• LOG S: -4.42
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8