1-(3-{[5-methyl-6-(3-phenylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one

• ChemBase编号: 841477
• 分子式: C26H31N5O2S
• 平均质量: 477.62164
• 单一同位素质量: 477.21984626
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C1CCCN1CCCNc1ncnc2c1c(C)c(s2)C(=O)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C26H31N5O2S/c1-18-22-24(27-12-7-15-30-13-6-11-21(30)32)28-17-29-25(22)34-23(18)26(33)31-14-5-10-20(16-31)19-8-3-2-4-9-19/h2-4,8-9,17,20H,5-7,10-16H2,1H3,(H,27,28,29)
• InChIKey: XEGYIZOAYZZTCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[5-methyl-6-(3-phenylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one
• IUPAC传统名: 1-(3-{[5-methyl-6-(3-phenylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one
• 别名: 1-[3-({5-methyl-6-[(3-phenyl-1-piperidinyl)carbonyl]thieno[2,3-d]pyrimidin-4-yl}amino)propyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.212759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1844077
• LogD (pH = 7.4): 3.1859362
• Log P: 3.1859558
• 摩尔折射率: 136.979 cm^3
• 极化性: 51.252033 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: 3.74
• LOG S: -5.98
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7