2-(furan-2-yl)-5-({4-[6-(propan-2-yl)pyridin-2-yl]piperazin-1-yl}methyl)pyrimidine

• ChemBase编号: 623703
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(N2CCN(Cc3cnc(nc3)c3occc3)CC2)cccc1C(C)C
• Canonical SMILES: CC(c1cccc(n1)N1CCN(CC1)Cc1cnc(nc1)c1ccco1)C
• InChI: InChI=1S/C21H25N5O/c1-16(2)18-5-3-7-20(24-18)26-10-8-25(9-11-26)15-17-13-22-21(23-14-17)19-6-4-12-27-19/h3-7,12-14,16H,8-11,15H2,1-2H3
• InChIKey: AFFNJTAORDTVNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-({4-[6-(propan-2-yl)pyridin-2-yl]piperazin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-{[4-(6-isopropylpyridin-2-yl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-(2-furyl)-5-{[4-(6-isopropylpyridin-2-yl)piperazin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9020461
• LogD (pH = 7.4): 3.8292272
• Log P: 3.9882126
• 摩尔折射率: 117.5651 cm^3
• 极化性: 40.983368 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.07
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5