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

• ChemBase编号: 629983
• 分子式: C27H28N6O2
• 平均质量: 468.55022
• 单一同位素质量: 468.22737417
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C1CC1)C(=O)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(o1)C
• InChI: InChI=1S/C27H28N6O2/c1-18-3-8-21(9-4-18)31-13-15-32(16-14-31)26(34)22-17-29-33(25(22)20-6-7-20)27-28-12-11-23(30-27)24-10-5-19(2)35-24/h3-5,8-12,17,20H,6-7,13-16H2,1-2H3
• InChIKey: LXYJVYIOOLNNTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-cyclopropyl-4-[4-(4-methylphenyl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-(5-methylfuran-2-yl)pyrimidine
• IUPAC传统名: 2-{5-cyclopropyl-4-[4-(4-methylphenyl)piperazine-1-carbonyl]pyrazol-1-yl}-4-(5-methylfuran-2-yl)pyrimidine
• 别名: 2-(5-cyclopropyl-4-{[4-(4-methylphenyl)-1-piperazinyl]carbonyl}-1H-pyrazol-1-yl)-4-(5-methyl-2-furyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2705727
• LogD (pH = 7.4): 4.280085
• Log P: 4.280208
• 摩尔折射率: 136.1395 cm^3
• 极化性: 51.238026 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.66
• LOG S: -7.45
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5