N-[1-(6-ethyl-2-methylquinoline-4-carbonyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase编号: 745052
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(C(=O)N2CCC(Nc3ncccn3)CC2)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C22H25N5O/c1-3-16-5-6-20-18(14-16)19(13-15(2)25-20)21(28)27-11-7-17(8-12-27)26-22-23-9-4-10-24-22/h4-6,9-10,13-14,17H,3,7-8,11-12H2,1-2H3,(H,23,24,26)
• InChIKey: UYICRAJHSTVYOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-ethyl-2-methylquinoline-4-carbonyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC传统名: N-[1-(6-ethyl-2-methylquinoline-4-carbonyl)piperidin-4-yl]pyrimidin-2-amine
• 别名: N-{1-[(6-ethyl-2-methylquinolin-4-yl)carbonyl]piperidin-4-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.167865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.547951
• LogD (pH = 7.4): 2.556085
• Log P: 2.5561893
• 摩尔折射率: 111.4099 cm^3
• 极化性: 42.577293 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.32
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4