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

• ChemBase编号: 788700
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(o1)C)C
• InChI: InChI=1S/C23H28N6O2/c1-15(2)27-10-12-28(13-11-27)22(30)18-14-25-29(21(18)17-5-6-17)23-24-9-8-19(26-23)20-7-4-16(3)31-20/h4,7-9,14-15,17H,5-6,10-13H2,1-3H3
• InChIKey: JUKZCLJRFKZKAD-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-(5-methylfuran-2-yl)pyrimidine
• IUPAC传统名: 2-[5-cyclopropyl-4-(4-isopropylpiperazine-1-carbonyl)pyrazol-1-yl]-4-(5-methylfuran-2-yl)pyrimidine
• 别名: 2-{5-cyclopropyl-4-[(4-isopropyl-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): 0.89648265
• LogD (pH = 7.4): 2.4155803
• Log P: 2.6490493
• 摩尔折射率: 119.7672 cm^3
• 极化性: 45.791878 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: 7
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.45
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4