2-(2-cyclopropylpyrimidin-5-yl)-7-methyl-4-(pyrrolidine-1-carbonyl)quinoline

• ChemBase编号: 659754
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(C(=O)N2CCCC2)c2c(nc(c1)c1cnc(nc1)C1CC1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N1CCCC1)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C22H22N4O/c1-14-4-7-17-18(22(27)26-8-2-3-9-26)11-19(25-20(17)10-14)16-12-23-21(24-13-16)15-5-6-15/h4,7,10-13,15H,2-3,5-6,8-9H2,1H3
• InChIKey: ARXMPKRUISABKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropylpyrimidin-5-yl)-7-methyl-4-(pyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 2-(2-cyclopropylpyrimidin-5-yl)-7-methyl-4-(pyrrolidine-1-carbonyl)quinoline
• 别名: 2-(2-cyclopropylpyrimidin-5-yl)-7-methyl-4-(pyrrolidin-1-ylcarbonyl)quinoline

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.591802
• LogD (pH = 7.4): 3.5919282
• Log P: 3.59193
• 摩尔折射率: 104.8854 cm^3
• 极化性: 42.11101 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.12
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3