N-ethyl-N,7-dimethyl-2-[2-(methylamino)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 354517
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(C(=O)N(CC)C)c2c(nc(c1)c1cnc(nc1)NC)cc(cc2)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2)C)c1cnc(nc1)NC)C
• InChI: InChI=1S/C19H21N5O/c1-5-24(4)18(25)15-9-16(13-10-21-19(20-3)22-11-13)23-17-8-12(2)6-7-14(15)17/h6-11H,5H2,1-4H3,(H,20,21,22)
• InChIKey: DFCYBMLEQPEQKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N,7-dimethyl-2-[2-(methylamino)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-N,7-dimethyl-2-[2-(methylamino)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: N-ethyl-N,7-dimethyl-2-[2-(methylamino)pyrimidin-5-yl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.559621
• LogD (pH = 7.4): 2.5602438
• Log P: 2.5602517
• 摩尔折射率: 100.2092 cm^3
• 极化性: 39.246906 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
• Acid pKa: 16.265503

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.77
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4