2-[2-(2-methoxyethyl)pyrimidin-5-yl]-N,N-dimethylquinoline-4-carboxamide

• ChemBase编号: 611370
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(C(=O)N(C)C)cc(nc2c1cccc2)c1cnc(nc1)CCOC
• Canonical SMILES: COCCc1ncc(cn1)c1nc2ccccc2c(c1)C(=O)N(C)C
• InChI: InChI=1S/C19H20N4O2/c1-23(2)19(24)15-10-17(22-16-7-5-4-6-14(15)16)13-11-20-18(21-12-13)8-9-25-3/h4-7,10-12H,8-9H2,1-3H3
• InChIKey: UPESESRUFVMGGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methoxyethyl)pyrimidin-5-yl]-N,N-dimethylquinoline-4-carboxamide
• IUPAC传统名: 2-[2-(2-methoxyethyl)pyrimidin-5-yl]-N,N-dimethylquinoline-4-carboxamide
• 别名: 2-[2-(2-methoxyethyl)-5-pyrimidinyl]-N,N-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9629983
• LogD (pH = 7.4): 1.9630622
• Log P: 1.963063
• 摩尔折射率: 96.0568 cm^3
• 极化性: 38.791553 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: 0.39
• LOG S: -1.99
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5