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

• ChemBase编号: 445366
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C1CCCN1CCCNc1ncnc2c1c(C)c(s2)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H27N5O2S/c1-14-16-18(21-8-6-12-24-11-5-7-15(24)26)22-13-23-19(16)28-17(14)20(27)25-9-3-2-4-10-25/h13H,2-12H2,1H3,(H,21,22,23)
• InChIKey: NUTIWPWJSSRLAN-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.6856304
• LogD (pH = 7.4): 1.6871594
• Log P: 1.6871789
• 摩尔折射率: 112.4124 cm^3
• 极化性: 41.688 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.95
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6