N,N-dimethyl-5-[4-(2-methylpiperidine-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine

• ChemBase编号: 374820
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1cnc(nc1)N(C)C)N1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1C(=O)c1cc(nc2c1cccc2)c1cnc(nc1)N(C)C
• InChI: InChI=1S/C22H25N5O/c1-15-8-6-7-11-27(15)21(28)18-12-20(25-19-10-5-4-9-17(18)19)16-13-23-22(24-14-16)26(2)3/h4-5,9-10,12-15H,6-8,11H2,1-3H3
• InChIKey: LHZUSLKLEPALOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[4-(2-methylpiperidine-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-[4-(2-methylpiperidine-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine
• 别名: N,N-dimethyl-5-{4-[(2-methylpiperidin-1-yl)carbonyl]quinolin-2-yl}pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5918388
• LogD (pH = 7.4): 3.5922244
• Log P: 3.5922294
• 摩尔折射率: 111.215 cm^3
• 极化性: 44.12797 Å^3
• 极化表面积: 62.22 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: 3.25
• LOG S: -4.72
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3