2-(furan-2-yl)-5-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 743256
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(ncc(CN2CCN(C3Cc4c(CC3)cccc4)CC2)cn1)c1occc1
• Canonical SMILES: c1ccc2c(c1)CCC(C2)N1CCN(CC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C23H26N4O/c1-2-5-20-14-21(8-7-19(20)4-1)27-11-9-26(10-12-27)17-18-15-24-23(25-16-18)22-6-3-13-28-22/h1-6,13,15-16,21H,7-12,14,17H2
• InChIKey: GXMNMMMJAFJZPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-(2-furyl)-5-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7137645
• LogD (pH = 7.4): 2.474967
• Log P: 3.7259586
• 摩尔折射率: 122.0655 cm^3
• 极化性: 43.32257 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.96
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4