5-[4-(2-ethylmorpholine-4-carbonyl)-6,8-dimethylquinolin-2-yl]pyrimidin-2-amine

• ChemBase编号: 346926
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(C(=O)N2CC(OCC2)CC)c2c(nc(c1)c1cnc(nc1)N)c(cc(c2)C)C
• Canonical SMILES: CCC1OCCN(C1)C(=O)c1cc(nc2c1cc(C)cc2C)c1cnc(nc1)N
• InChI: InChI=1S/C22H25N5O2/c1-4-16-12-27(5-6-29-16)21(28)18-9-19(15-10-24-22(23)25-11-15)26-20-14(3)7-13(2)8-17(18)20/h7-11,16H,4-6,12H2,1-3H3,(H2,23,24,25)
• InChIKey: LNPPGHWNIOFBMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-ethylmorpholine-4-carbonyl)-6,8-dimethylquinolin-2-yl]pyrimidin-2-amine
• IUPAC传统名: 5-[4-(2-ethylmorpholine-4-carbonyl)-6,8-dimethylquinolin-2-yl]pyrimidin-2-amine
• 别名: 5-{4-[(2-ethylmorpholin-4-yl)carbonyl]-6,8-dimethylquinolin-2-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.327303
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1349726
• LogD (pH = 7.4): 3.1357481
• Log P: 3.135758
• 摩尔折射率: 113.0257 cm^3
• 极化性: 44.633514 Å^3
• 极化表面积: 94.23 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: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.48
• 极化表面积: 94.23 Å^2
• 可自由旋转的化学键: 3