N,N,6-trimethyl-2-[2-(phenoxymethyl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 338619
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)COc1ccccc1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1cnc(nc1)COc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C24H22N4O2/c1-16-9-10-21-19(11-16)20(24(29)28(2)3)12-22(27-21)17-13-25-23(26-14-17)15-30-18-7-5-4-6-8-18/h4-14H,15H2,1-3H3
• InChIKey: XFRXEECTLQKHED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,6-trimethyl-2-[2-(phenoxymethyl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: N,N,6-trimethyl-2-[2-(phenoxymethyl)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: N,N,6-trimethyl-2-[2-(phenoxymethyl)-5-pyrimidinyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9897575
• LogD (pH = 7.4): 3.9897983
• Log P: 3.9897988
• 摩尔折射率: 115.9073 cm^3
• 极化性: 46.55563 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.5
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5