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

• ChemBase编号: 419660
• 分子式: C22H31N5O2S
• 平均质量: 429.57884
• 单一同位素质量: 429.21984626
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)N(C1CCCCC1)C
• Canonical SMILES: O=C1CCCN1CCCNc1ncnc2c1c(C)c(s2)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C22H31N5O2S/c1-15-18-20(23-11-7-13-27-12-6-10-17(27)28)24-14-25-21(18)30-19(15)22(29)26(2)16-8-4-3-5-9-16/h14,16H,3-13H2,1-2H3,(H,23,24,25)
• InChIKey: ZSYQPIZVSRAMPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N,5-dimethyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-cyclohexyl-N,5-dimethyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-cyclohexyl-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: 19.212791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6345348
• LogD (pH = 7.4): 2.6360638
• Log P: 2.6360834
• 摩尔折射率: 121.2846 cm^3
• 极化性: 45.359283 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.67
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7