2-[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 437473
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c1(c(c2c(s1)ncnc2N1CCCCCCC1)C)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)N1CCCCCCC1)N1CC2CC1CC2
• InChI: InChI=1S/C21H28N4OS/c1-14-17-19(24-9-5-3-2-4-6-10-24)22-13-23-20(17)27-18(14)21(26)25-12-15-7-8-16(25)11-15/h13,15-16H,2-12H2,1H3
• InChIKey: WEFFBNFSFLDPIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4794827
• LogD (pH = 7.4): 4.480639
• Log P: 4.480654
• 摩尔折射率: 110.3504 cm^3
• 极化性: 41.560448 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 4.29
• LOG S: -5.13
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2