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

• ChemBase编号: 493522
• 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)N1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1C(=O)c1sc2c(c1C)c(NCCCN1CCCC1=O)ncn2
• InChI: InChI=1S/C22H31N5O2S/c1-3-16-8-4-5-13-27(16)22(29)19-15(2)18-20(24-14-25-21(18)30-19)23-10-7-12-26-11-6-9-17(26)28/h14,16H,3-13H2,1-2H3,(H,23,24,25)
• InChIKey: XUKAIDXAXPAKKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.212523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6247306
• LogD (pH = 7.4): 2.6262567
• Log P: 2.6262763
• 摩尔折射率: 121.3552 cm^3
• 极化性: 45.35929 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: 3.23
• LOG S: -4.61
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6