2-(4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)-4-methoxypyrimidine

• ChemBase编号: 485228
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(N2CCN(Cc3cnc(nc3)c3occc3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C18H20N6O2/c1-25-16-4-5-19-18(22-16)24-8-6-23(7-9-24)13-14-11-20-17(21-12-14)15-3-2-10-26-15/h2-5,10-12H,6-9,13H2,1H3
• InChIKey: QVLNXGIBAYBGDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)-4-methoxypyrimidine
• IUPAC传统名: 2-(4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)-4-methoxypyrimidine
• 别名: 2-(4-{[2-(2-furyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-4-methoxypyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1289502
• LogD (pH = 7.4): 2.224693
• Log P: 2.2929676
• 摩尔折射率: 109.0026 cm^3
• 极化性: 37.17141 Å^3
• 极化表面积: 80.41 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: 1.58
• LOG S: -2.11
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 5