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

• ChemBase编号: 324705
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(N2CCN(Cc3cnc(nc3)c3occc3)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCN(CC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H23N7O/c1-2-20-17-5-6-21-19(24-17)26-9-7-25(8-10-26)14-15-12-22-18(23-13-15)16-4-3-11-27-16/h3-6,11-13H,2,7-10,14H2,1H3,(H,20,21,24)
• InChIKey: AQPQFYSZOCTVFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.51551944
• LogD (pH = 7.4): 2.288779
• Log P: 2.3954484
• 摩尔折射率: 117.4818 cm^3
• 极化性: 39.461544 Å^3
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.54
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 6