6-chloro-2-(2-cyclopropylpyrimidin-5-yl)-4-(pyrrolidine-1-carbonyl)quinoline

• ChemBase编号: 392410
• 分子式: C21H19ClN4O
• 平均质量: 378.85476
• 单一同位素质量: 378.12473893
• SMILES: c1(C(=O)N2CCCC2)c2c(nc(c1)c1cnc(nc1)C1CC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1cnc(nc1)C1CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H19ClN4O/c22-15-5-6-18-16(9-15)17(21(27)26-7-1-2-8-26)10-19(25-18)14-11-23-20(24-12-14)13-3-4-13/h5-6,9-13H,1-4,7-8H2
• InChIKey: SQDIHRRIMZNVKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-(2-cyclopropylpyrimidin-5-yl)-4-(pyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 6-chloro-2-(2-cyclopropylpyrimidin-5-yl)-4-(pyrrolidine-1-carbonyl)quinoline
• 别名: 6-chloro-2-(2-cyclopropylpyrimidin-5-yl)-4-(pyrrolidin-1-ylcarbonyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6562748
• LogD (pH = 7.4): 3.6563108
• Log P: 3.6563113
• 摩尔折射率: 104.649 cm^3
• 极化性: 42.170742 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: 2.91
• LOG S: -4.45
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3