2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-methyl-1H-pyrazol-1-yl]-4-(5-methylfuran-2-yl)pyrimidine

• ChemBase编号: 766482
• 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)C)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: Cc1ccc(o1)c1ccnc(n1)n1ncc(c1C)C(=O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H28N6O2/c1-16-7-8-21(31-16)20-9-10-24-23(26-20)29-17(2)19(15-25-29)22(30)28-13-11-27(12-14-28)18-5-3-4-6-18/h7-10,15,18H,3-6,11-14H2,1-2H3
• InChIKey: UKBWFFNYJYVSMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-methyl-1H-pyrazol-1-yl]-4-(5-methylfuran-2-yl)pyrimidine
• IUPAC传统名: 2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-methylpyrazol-1-yl]-4-(5-methylfuran-2-yl)pyrimidine
• 别名: 2-{4-[(4-cyclopentyl-1-piperazinyl)carbonyl]-5-methyl-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): 0.60917926
• LogD (pH = 7.4): 2.3192039
• Log P: 2.806599
• 摩尔折射率: 119.8196 cm^3
• 极化性: 45.793045 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: 3.36
• LOG S: -4.55
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4