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

• ChemBase编号: 619962
• 分子式: C25H30N6O3
• 平均质量: 462.5441
• 单一同位素质量: 462.23793885
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1OC
• InChI: InChI=1S/C25H30N6O3/c1-33-16-15-29-11-13-30(14-12-29)24(32)20-17-27-31(23(20)18-7-8-18)25-26-10-9-21(28-25)19-5-3-4-6-22(19)34-2/h3-6,9-10,17-18H,7-8,11-16H2,1-2H3
• InChIKey: GHAZDRSQKKVYEJ-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-methoxyphenyl)pyrimidine
• IUPAC传统名: 2-{5-cyclopropyl-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]pyrazol-1-yl}-4-(2-methoxyphenyl)pyrimidine
• 别名: 2-(5-cyclopropyl-4-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-1H-pyrazol-1-yl)-4-(2-methoxyphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2531196
• LogD (pH = 7.4): 2.3432903
• Log P: 2.4112115
• 摩尔折射率: 130.5659 cm^3
• 极化性: 50.36375 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: 2.19
• LOG S: -3.2
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6