2-[5-cyclopropyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-4-(5-methylfuran-2-yl)pyrimidine

• ChemBase编号: 596406
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(o1)C
• InChI: InChI=1S/C21H24N6O2/c1-14-3-6-18(29-14)17-7-8-22-21(24-17)27-19(15-4-5-15)16(13-23-27)20(28)26-11-9-25(2)10-12-26/h3,6-8,13,15H,4-5,9-12H2,1-2H3
• InChIKey: FILMQMIQDZKFGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-cyclopropyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-4-(5-methylfuran-2-yl)pyrimidine
• IUPAC传统名: 2-[5-cyclopropyl-4-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-4-(5-methylfuran-2-yl)pyrimidine
• 别名: 2-{5-cyclopropyl-4-[(4-methyl-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): 0.63798505
• LogD (pH = 7.4): 1.7942955
• Log P: 1.8756663
• 摩尔折射率: 110.5998 cm^3
• 极化性: 42.111656 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.71
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4