2-(furan-2-yl)-5-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 698728
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(ncc(CN2CCC(C(N3CCN(CC3)C)C)CC2)cn1)c1occc1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1cnc(nc1)c1ccco1)C
• InChI: InChI=1S/C21H31N5O/c1-17(26-11-9-24(2)10-12-26)19-5-7-25(8-6-19)16-18-14-22-21(23-15-18)20-4-3-13-27-20/h3-4,13-15,17,19H,5-12,16H2,1-2H3
• InChIKey: UJENIPJXURQOIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine
• 别名: 2-(2-furyl)-5-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8605142
• LogD (pH = 7.4): -0.7651959
• Log P: 2.0859232
• 摩尔折射率: 119.805 cm^3
• 极化性: 42.76566 Å^3
• 极化表面积: 48.64 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: 0.93
• LOG S: -1.68
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 5