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

• ChemBase编号: 740872
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(ncc(CN2CCN(Cc3ncccc3C)CC2)cn1)c1occc1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C20H23N5O/c1-16-4-2-6-21-18(16)15-25-9-7-24(8-10-25)14-17-12-22-20(23-13-17)19-5-3-11-26-19/h2-6,11-13H,7-10,14-15H2,1H3
• InChIKey: OSUDKBSILNHGMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6170817
• LogD (pH = 7.4): 2.1434398
• Log P: 2.3639722
• 摩尔折射率: 112.0918 cm^3
• 极化性: 39.52996 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: 6
• 质子供体: 0
• Log P: 0.31
• LOG S: 0.29
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5