2-[2-(methoxymethyl)pyrimidin-5-yl]-N,7,8-trimethyl-N-propylquinoline-4-carboxamide

• ChemBase编号: 747305
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(C(=O)N(CCC)C)c2c(nc(c1)c1cnc(nc1)COC)c(c(cc2)C)C
• Canonical SMILES: CCCN(C(=O)c1cc(nc2c1ccc(c2C)C)c1cnc(nc1)COC)C
• InChI: InChI=1S/C22H26N4O2/c1-6-9-26(4)22(27)18-10-19(16-11-23-20(13-28-5)24-12-16)25-21-15(3)14(2)7-8-17(18)21/h7-8,10-12H,6,9,13H2,1-5H3
• InChIKey: QHWSJPAUSOMYIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(methoxymethyl)pyrimidin-5-yl]-N,7,8-trimethyl-N-propylquinoline-4-carboxamide
• IUPAC传统名: 2-[2-(methoxymethyl)pyrimidin-5-yl]-N,7,8-trimethyl-N-propylquinoline-4-carboxamide
• 别名: 2-[2-(methoxymethyl)pyrimidin-5-yl]-N,7,8-trimethyl-N-propylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.614817
• LogD (pH = 7.4): 3.6148887
• Log P: 3.6148896
• 摩尔折射率: 110.7124 cm^3
• 极化性: 44.24564 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.01
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6