N,N-dimethyl-2-{2-[(pyridin-3-ylmethyl)amino]pyrimidin-5-yl}quinoline-4-carboxamide

• ChemBase编号: 507454
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c1(C(=O)N(C)C)cc(nc2c1cccc2)c1cnc(nc1)NCc1cnccc1
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2)c1cnc(nc1)NCc1cccnc1)C
• InChI: InChI=1S/C22H20N6O/c1-28(2)21(29)18-10-20(27-19-8-4-3-7-17(18)19)16-13-25-22(26-14-16)24-12-15-6-5-9-23-11-15/h3-11,13-14H,12H2,1-2H3,(H,24,25,26)
• InChIKey: ATTSNCOWSTYNHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{2-[(pyridin-3-ylmethyl)amino]pyrimidin-5-yl}quinoline-4-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{2-[(pyridin-3-ylmethyl)amino]pyrimidin-5-yl}quinoline-4-carboxamide
• 别名: N,N-dimethyl-2-{2-[(3-pyridinylmethyl)amino]-5-pyrimidinyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.353596
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1238356
• LogD (pH = 7.4): 2.1958036
• Log P: 2.1968231
• 摩尔折射率: 112.8751 cm^3
• 极化性: 44.33471 Å^3
• 极化表面积: 83.9 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: 1
• Log P: 1.41
• LOG S: -1.91
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5