2-[5-cyclopropyl-4-(4-ethylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-4-(3-methoxyphenyl)pyrimidine

• ChemBase编号: 403145
• 分子式: C24H28N6O2
• 平均质量: 432.51812
• 单一同位素质量: 432.22737417
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccc(c1)OC
• InChI: InChI=1S/C24H28N6O2/c1-3-28-11-13-29(14-12-28)23(31)20-16-26-30(22(20)17-7-8-17)24-25-10-9-21(27-24)18-5-4-6-19(15-18)32-2/h4-6,9-10,15-17H,3,7-8,11-14H2,1-2H3
• InChIKey: KXHTWAPGWADVJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-cyclopropyl-4-(4-ethylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-4-(3-methoxyphenyl)pyrimidine
• IUPAC传统名: 2-[5-cyclopropyl-4-(4-ethylpiperazine-1-carbonyl)pyrazol-1-yl]-4-(3-methoxyphenyl)pyrimidine
• 别名: 2-{5-cyclopropyl-4-[(4-ethyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}-4-(3-methoxyphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3268312
• LogD (pH = 7.4): 2.6756456
• Log P: 2.814995
• 摩尔折射率: 124.271 cm^3
• 极化性: 47.825245 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.69
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4