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

• ChemBase编号: 833727
• 分子式: C26H32N6O2
• 平均质量: 460.57128
• 单一同位素质量: 460.25867429
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: Cc1ccc(o1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C26H32N6O2/c1-18-7-10-23(34-18)22-11-12-27-26(29-22)32-24(19-8-9-19)21(17-28-32)25(33)31-15-13-30(14-16-31)20-5-3-2-4-6-20/h7,10-12,17,19-20H,2-6,8-9,13-16H2,1H3
• InChIKey: ZKEJENUKJRGYFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-cyclohexylpiperazine-1-carbonyl)-5-cyclopropyl-1H-pyrazol-1-yl]-4-(5-methylfuran-2-yl)pyrimidine
• IUPAC传统名: 2-[4-(4-cyclohexylpiperazine-1-carbonyl)-5-cyclopropylpyrazol-1-yl]-4-(5-methylfuran-2-yl)pyrimidine
• 别名: 2-{4-[(4-cyclohexyl-1-piperazinyl)carbonyl]-5-cyclopropyl-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): 1.2884063
• LogD (pH = 7.4): 3.0412211
• Log P: 3.6749368
• 摩尔折射率: 131.614 cm^3
• 极化性: 50.587227 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: 4.37
• LOG S: -5.68
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5