2-{5-cyclopropyl-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-(2,5-dimethoxyphenyl)pyrimidine

• ChemBase编号: 831243
• 分子式: C26H32N6O4
• 平均质量: 492.57008
• 单一同位素质量: 492.24850353
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(OC)ccc1OC
• InChI: InChI=1S/C26H32N6O4/c1-34-15-14-30-10-12-31(13-11-30)25(33)21-17-28-32(24(21)18-4-5-18)26-27-9-8-22(29-26)20-16-19(35-2)6-7-23(20)36-3/h6-9,16-18H,4-5,10-15H2,1-3H3
• InChIKey: FVWALUBZQPADCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-cyclopropyl-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-(2,5-dimethoxyphenyl)pyrimidine
• IUPAC传统名: 2-{5-cyclopropyl-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]pyrazol-1-yl}-4-(2,5-dimethoxyphenyl)pyrimidine
• 别名: 2-(5-cyclopropyl-4-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-1H-pyrazol-1-yl)-4-(2,5-dimethoxyphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.0954484
• LogD (pH = 7.4): 2.1856189
• Log P: 2.2535403
• 摩尔折射率: 137.0291 cm^3
• 极化性: 52.888336 Å^3
• 极化表面积: 94.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.98
• 极化表面积: 94.84 Å^2
• 可自由旋转的化学键: 6