2-[1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-4-yl]-7-methoxy-N,N-dimethylquinoline-4-carboxamide

• ChemBase编号: 713349
• 分子式: C22H22N6O2
• 平均质量: 402.44908
• 单一同位素质量: 402.18042397
• SMILES: c1(n2ncc(c2)c2nc3c(c(C(=O)N(C)C)c2)ccc(c3)OC)nc(cc(n1)C)C
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C(=O)N(C)C)c1cnn(c1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C22H22N6O2/c1-13-8-14(2)25-22(24-13)28-12-15(11-23-28)19-10-18(21(29)27(3)4)17-7-6-16(30-5)9-20(17)26-19/h6-12H,1-5H3
• InChIKey: WVSNGCSJGNEZCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-4-yl]-7-methoxy-N,N-dimethylquinoline-4-carboxamide
• IUPAC传统名: 2-[1-(4,6-dimethylpyrimidin-2-yl)pyrazol-4-yl]-7-methoxy-N,N-dimethylquinoline-4-carboxamide
• 别名: 2-[1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-4-yl]-7-methoxy-N,N-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4080434
• LogD (pH = 7.4): 2.4081306
• Log P: 2.4081318
• 摩尔折射率: 114.2335 cm^3
• 极化性: 45.09672 Å^3
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.48
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 4