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

• ChemBase编号: 842116
• 分子式: C26H34N6O3
• 平均质量: 478.58656
• 单一同位素质量: 478.26923898
• SMILES: n1(c(c(cn1)C(=O)NCC(CN(C)C)(C)C)C1CC1)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCC(CN(C)C)(C)C)OC
• InChI: InChI=1S/C26H34N6O3/c1-26(2,16-31(3)4)15-28-24(33)20-14-29-32(23(20)17-7-8-17)25-27-12-11-21(30-25)19-13-18(34-5)9-10-22(19)35-6/h9-14,17H,7-8,15-16H2,1-6H3,(H,28,33)
• InChIKey: KTJYLZISLQVDMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.48389
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.05096518
• LogD (pH = 7.4): 1.3666133
• Log P: 3.2799995
• 摩尔折射率: 136.6826 cm^3
• 极化性: 52.91728 Å^3
• 极化表面积: 94.4 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: 1
• Log P: 2.76
• LOG S: -4.73
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7