7-chloro-2-(2-cyclopropylpyrimidin-5-yl)-4-(piperidine-1-carbonyl)quinoline

• ChemBase编号: 345986
• 分子式: C22H21ClN4O
• 平均质量: 392.88134
• 单一同位素质量: 392.14038899
• SMILES: c1(C(=O)N2CCCCC2)c2c(nc(c1)c1cnc(nc1)C1CC1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C(=O)N1CCCCC1)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C22H21ClN4O/c23-16-6-7-17-18(22(28)27-8-2-1-3-9-27)11-19(26-20(17)10-16)15-12-24-21(25-13-15)14-4-5-14/h6-7,10-14H,1-5,8-9H2
• InChIKey: JSJHASDYNATPSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-(2-cyclopropylpyrimidin-5-yl)-4-(piperidine-1-carbonyl)quinoline
• IUPAC传统名: 7-chloro-2-(2-cyclopropylpyrimidin-5-yl)-4-(piperidine-1-carbonyl)quinoline
• 别名: 7-chloro-2-(2-cyclopropylpyrimidin-5-yl)-4-(piperidin-1-ylcarbonyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.076513
• LogD (pH = 7.4): 4.07655
• Log P: 4.0765505
• 摩尔折射率: 109.25 cm^3
• 极化性: 44.019154 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: 3.47
• LOG S: -5.03
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3