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

• ChemBase编号: 523796
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C1CCCN1CCCNc1ncnc2c1c(C)c(s2)C(=O)NCc1ccccc1
• InChI: InChI=1S/C22H25N5O2S/c1-15-18-20(23-10-6-12-27-11-5-9-17(27)28)25-14-26-22(18)30-19(15)21(29)24-13-16-7-3-2-4-8-16/h2-4,7-8,14H,5-6,9-13H2,1H3,(H,24,29)(H,23,25,26)
• InChIKey: IYCORFFURLMEIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.60014
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3360422
• LogD (pH = 7.4): 2.33759
• Log P: 2.3376098
• 摩尔折射率: 119.9863 cm^3
• 极化性: 44.62035 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: 3.26
• LOG S: -4.99
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8