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

• ChemBase编号: 432119
• 分子式: C25H34N6O3
• 平均质量: 466.57586
• 单一同位素质量: 466.26923898
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C)c1nccc(n1)c1cc(OC)ccc1OC)CCN(CC)CC
• InChI: InChI=1S/C25H34N6O3/c1-7-29(8-2)14-15-30(9-3)24(32)21-17-27-31(18(21)4)25-26-13-12-22(28-25)20-16-19(33-5)10-11-23(20)34-6/h10-13,16-17H,7-9,14-15H2,1-6H3
• InChIKey: DXXHRSSIWSZFIT-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-ethyl-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-ethyl-5-methylpyrazole-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N-ethyl-5-methyl-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): -0.08850864
• LogD (pH = 7.4): 1.4989877
• Log P: 3.1186953
• 摩尔折射率: 135.007 cm^3
• 极化性: 51.805374 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.21
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5