N-[2-(dimethylamino)ethyl]-N-ethyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 863522
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C)C(=O)N(CCN(C)C)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C)c1nccc(n1)c1cccc(c1)OC)CCN(C)C
• InChI: InChI=1S/C22H28N6O2/c1-6-27(13-12-26(3)4)21(29)19-15-24-28(16(19)2)22-23-11-10-20(25-22)17-8-7-9-18(14-17)30-5/h7-11,14-15H,6,12-13H2,1-5H3
• InChIKey: NOFZSHIACLUSOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-ethyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-ethyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-ethyl-1-[4-(3-methoxyphenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.29157293
• LogD (pH = 7.4): 1.4638169
• Log P: 2.5627506
• 摩尔折射率: 119.0466 cm^3
• 极化性: 45.60155 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.67
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5