2-(2-cyclopropylpyrimidin-5-yl)-4-(3,3-dimethylpyrrolidine-1-carbonyl)-7-fluoroquinoline

• ChemBase编号: 590099
• 分子式: C23H23FN4O
• 平均质量: 390.4533232
• 单一同位素质量: 390.1855896
• SMILES: c1(C(=O)N2CC(CC2)(C)C)c2c(nc(c1)c1cnc(nc1)C1CC1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCC(C1)(C)C)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C23H23FN4O/c1-23(2)7-8-28(13-23)22(29)18-10-19(27-20-9-16(24)5-6-17(18)20)15-11-25-21(26-12-15)14-3-4-14/h5-6,9-12,14H,3-4,7-8,13H2,1-2H3
• InChIKey: FZMKNCSSXNTEEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropylpyrimidin-5-yl)-4-(3,3-dimethylpyrrolidine-1-carbonyl)-7-fluoroquinoline
• IUPAC传统名: 2-(2-cyclopropylpyrimidin-5-yl)-4-(3,3-dimethylpyrrolidine-1-carbonyl)-7-fluoroquinoline
• 别名: 2-(2-cyclopropylpyrimidin-5-yl)-4-[(3,3-dimethylpyrrolidin-1-yl)carbonyl]-7-fluoroquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0541043
• LogD (pH = 7.4): 4.0541472
• Log P: 4.0541477
• 摩尔折射率: 108.9303 cm^3
• 极化性: 43.638058 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.93
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3