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

• ChemBase编号: 794437
• 分子式: C23H31N5O2S
• 平均质量: 441.58954
• 单一同位素质量: 441.21984626
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C1CCCN1CCCNc1ncnc2c1c(C)c(s2)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C23H31N5O2S/c1-16-19-21(24-11-6-14-28-13-5-9-18(28)29)26-15-27-23(19)31-20(16)22(30)25-12-10-17-7-3-2-4-8-17/h7,15H,2-6,8-14H2,1H3,(H,25,30)(H,24,26,27)
• InChIKey: LSMVXTZNQWSYFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-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: 14.626235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6868844
• LogD (pH = 7.4): 2.6884356
• Log P: 2.6884553
• 摩尔折射率: 126.6467 cm^3
• 极化性: 46.95152 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.99
• LOG S: -5.74
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 9