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

• ChemBase编号: 605939
• 分子式: C26H32N6O3
• 平均质量: 476.57068
• 单一同位素质量: 476.25358891
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCN(CC1)C(C)C)OC
• InChI: InChI=1S/C26H32N6O3/c1-17(2)30-11-13-31(14-12-30)25(33)21-16-28-32(24(21)18-5-6-18)26-27-10-9-22(29-26)20-15-19(34-3)7-8-23(20)35-4/h7-10,15-18H,5-6,11-14H2,1-4H3
• InChIKey: YYUQFOOAQZGEBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3213317
• LogD (pH = 7.4): 2.8404295
• Log P: 3.0738988
• 摩尔折射率: 135.153 cm^3
• 极化性: 52.18895 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.81
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 4