N-[2-(diethylamino)ethyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 722442
• 分子式: C24H32N6O3
• 平均质量: 452.54928
• 单一同位素质量: 452.25358891
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1cnn(c1C)c1nccc(n1)c1cc(OC)ccc1OC)C)CC
• InChI: InChI=1S/C24H32N6O3/c1-7-29(8-2)14-13-28(4)23(31)20-16-26-30(17(20)3)24-25-12-11-21(27-24)19-15-18(32-5)9-10-22(19)33-6/h9-12,15-16H,7-8,13-14H2,1-6H3
• InChIKey: AGNLPXREVLHACI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N,5-dimethylpyrazole-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-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): -0.44555643
• LogD (pH = 7.4): 1.1417099
• Log P: 2.7618873
• 摩尔折射率: 130.2584 cm^3
• 极化性: 49.96363 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.08
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5