N,N-diethyl-2-[2-(ethylamino)pyrimidin-5-yl]-3,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 725239
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c(c(nc2c1cc(cc2)C)c1cnc(nc1)NCC)C)C(=O)N(CC)CC
• Canonical SMILES: CCNc1ncc(cn1)c1nc2ccc(cc2c(c1C)C(=O)N(CC)CC)C
• InChI: InChI=1S/C22H27N5O/c1-6-23-22-24-12-16(13-25-22)20-15(5)19(21(28)27(7-2)8-3)17-11-14(4)9-10-18(17)26-20/h9-13H,6-8H2,1-5H3,(H,23,24,25)
• InChIKey: DFQBJOXECVALME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-[2-(ethylamino)pyrimidin-5-yl]-3,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N,N-diethyl-2-[2-(ethylamino)pyrimidin-5-yl]-3,6-dimethylquinoline-4-carboxamide
• 别名: N,N-diethyl-2-[2-(ethylamino)pyrimidin-5-yl]-3,6-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.770246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.786633
• LogD (pH = 7.4): 3.7872808
• Log P: 3.787289
• 摩尔折射率: 114.7476 cm^3
• 极化性: 44.70375 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.15
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6