1-{1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine

• ChemBase编号: 611429
• 分子式: C25H32N6O3
• 平均质量: 464.55998
• 单一同位素质量: 464.25358891
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C)c1nccc(n1)c1cc(OC)ccc1OC)CC
• InChI: InChI=1S/C25H32N6O3/c1-6-29(7-2)18-11-13-30(16-18)24(32)21-15-27-31(17(21)3)25-26-12-10-22(28-25)20-14-19(33-4)8-9-23(20)34-5/h8-10,12,14-15,18H,6-7,11,13,16H2,1-5H3
• InChIKey: XXOWYBXGYCEKSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine
• IUPAC传统名: 1-{1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine
• 别名: 1-({1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-N,N-diethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.634574
• LogD (pH = 7.4): 0.7547021
• Log P: 2.7100892
• 摩尔折射率: 132.825 cm^3
• 极化性: 51.076794 Å^3
• 极化表面积: 85.61 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: 8
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.29
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 3