1-[5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]azepane

• ChemBase编号: 581697
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(c(c2c(s1)ncnc2N1CCCCCC1)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)N1CCCCCC1)N1CCCC1
• InChI: InChI=1S/C18H24N4OS/c1-13-14-16(21-8-4-2-3-5-9-21)19-12-20-17(14)24-15(13)18(23)22-10-6-7-11-22/h12H,2-11H2,1H3
• InChIKey: IFJPVUVQMZBXOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]azepane
• IUPAC传统名: 1-[5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]azepane
• 别名: 4-(1-azepanyl)-5-methyl-6-(1-pyrrolidinylcarbonyl)thieno[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): 3.6391363
• LogD (pH = 7.4): 3.6402943
• Log P: 3.640309
• 摩尔折射率: 98.7382 cm^3
• 极化性: 36.768528 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: 3.42
• LOG S: -4.51
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2