4-methoxy-2-(4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 582308
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(N2CCN(Cc3oc(cc3)C3OCCCC3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C19H26N4O3/c1-24-18-7-8-20-19(21-18)23-11-9-22(10-12-23)14-15-5-6-17(26-15)16-4-2-3-13-25-16/h5-8,16H,2-4,9-14H2,1H3
• InChIKey: IIZJKOGJXJEXGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-(4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 4-methoxy-2-(4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 4-methoxy-2-(4-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}piperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4006685
• LogD (pH = 7.4): 2.5351841
• Log P: 2.611102
• 摩尔折射率: 100.184 cm^3
• 极化性: 37.84638 Å^3
• 极化表面积: 63.86 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: 3.01
• LOG S: -3.38
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 5