2-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 437763
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(c(c2c(s1)ncnc2N1CCN(CC1)C)C)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1c(C)c(s2)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C19H25N5OS/c1-12-15-17(23-7-5-22(2)6-8-23)20-11-21-18(15)26-16(12)19(25)24-10-13-3-4-14(24)9-13/h11,13-14H,3-10H2,1-2H3
• InChIKey: TXDKVRULDILHQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: 2-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]-2-azabicyclo[2.2.1]heptane
• 别名: 6-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-5-methyl-4-(4-methyl-1-piperazinyl)thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5963989
• LogD (pH = 7.4): 2.2342908
• Log P: 2.5882697
• 摩尔折射率: 105.0565 cm^3
• 极化性: 39.412212 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.91
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2