2-(2-aminopyrimidin-5-yl)-7,8-dimethyl-N-[1-(pyrimidin-4-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 468854
• 分子式: C22H21N7O
• 平均质量: 399.44844
• 单一同位素质量: 399.18075833
• SMILES: c12nc(cc(C(=O)NC(c3ncncc3)C)c1ccc(c2C)C)c1cnc(nc1)N
• Canonical SMILES: Nc1ncc(cn1)c1cc(C(=O)NC(c2ccncn2)C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C22H21N7O/c1-12-4-5-16-17(21(30)28-14(3)18-6-7-24-11-27-18)8-19(29-20(16)13(12)2)15-9-25-22(23)26-10-15/h4-11,14H,1-3H3,(H,28,30)(H2,23,25,26)
• InChIKey: PCVUPMPJIGYSLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminopyrimidin-5-yl)-7,8-dimethyl-N-[1-(pyrimidin-4-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2-(2-aminopyrimidin-5-yl)-7,8-dimethyl-N-[1-(pyrimidin-4-yl)ethyl]quinoline-4-carboxamide
• 别名: 2-(2-aminopyrimidin-5-yl)-7,8-dimethyl-N-(1-pyrimidin-4-ylethyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.277929
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.6418066
• LogD (pH = 7.4): 2.6426728
• Log P: 2.642684
• 摩尔折射率: 115.3603 cm^3
• 极化性: 45.107105 Å^3
• 极化表面积: 119.57 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: 2
• Log P: 2.04
• LOG S: -3.86
• 极化表面积: 119.57 Å^2
• 可自由旋转的化学键: 4