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

• ChemBase编号: 572128
• 分子式: C27H33N5O2S
• 平均质量: 491.64822
• 单一同位素质量: 491.23549632
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C1CCCN1CCCNc1ncnc2c1c(C)c(s2)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C27H33N5O2S/c1-19-23-25(28-13-7-16-31-14-6-11-22(31)33)29-18-30-26(23)35-24(19)27(34)32-15-5-10-21(12-17-32)20-8-3-2-4-9-20/h2-4,8-9,18,21H,5-7,10-17H2,1H3,(H,28,29,30)
• InChIKey: MBQIGHVYEAUPTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.21279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5510223
• LogD (pH = 7.4): 3.552551
• Log P: 3.5525706
• 摩尔折射率: 141.657 cm^3
• 极化性: 53.09165 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: 4.14
• LOG S: -5.66
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7