2-[1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-4-yl]-N,N,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 791551
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(n2ncc(c3nc4c(c(C(=O)N(C)C)c3)cccc4C)c2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)n1ncc(c1)c1cc(C(=O)N(C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H22N6O/c1-13-7-6-8-17-18(21(29)27(4)5)10-19(26-20(13)17)16-11-23-28(12-16)22-24-14(2)9-15(3)25-22/h6-12H,1-5H3
• InChIKey: BNWLQFQXPCVDHR-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]-N,N,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: 2-[1-(4,6-dimethylpyrimidin-2-yl)pyrazol-4-yl]-N,N,8-trimethylquinoline-4-carboxamide
• 别名: 2-[1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-4-yl]-N,N,8-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0791805
• LogD (pH = 7.4): 3.0792239
• Log P: 3.0792246
• 摩尔折射率: 112.8115 cm^3
• 极化性: 44.36341 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.59
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3