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

• ChemBase编号: 818733
• 分子式: C20H23N5S
• 平均质量: 365.49512
• 单一同位素质量: 365.16741676
• SMILES: c1(c2sccc2)ncc(CN2CCN(Cc3ncccc3C)CC2)cn1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C20H23N5S/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: BOKSNRPKDVJHBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1817805
• LogD (pH = 7.4): 2.719524
• Log P: 2.948007
• 摩尔折射率: 116.5908 cm^3
• 极化性: 41.323345 Å^3
• 极化表面积: 45.15 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: 1.12
• LOG S: -0.51
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5