1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-[3-(dimethylamino)propyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 848637
• 分子式: C23H30N6O3
• 平均质量: 438.5227
• 单一同位素质量: 438.23793885
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C)C(=O)N(CCCN(C)C)C
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C)C(=O)N(CCCN(C)C)C)OC
• InChI: InChI=1S/C23H30N6O3/c1-16-19(22(30)28(4)13-7-12-27(2)3)15-25-29(16)23-24-11-10-20(26-23)18-14-17(31-5)8-9-21(18)32-6/h8-11,14-15H,7,12-13H2,1-6H3
• InChIKey: LRUGPVJSMUQUPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-[3-(dimethylamino)propyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-[3-(dimethylamino)propyl]-N,5-dimethylpyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N-[3-(dimethylamino)propyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.2155006
• LogD (pH = 7.4): 0.2159496
• Log P: 2.108231
• 摩尔折射率: 125.6266 cm^3
• 极化性: 48.12224 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.79
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6