4-methoxy-6-(4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 612039
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1(c(CN2CCN(c3cc(ncn3)OC)CC2)ccc1)c1ncccn1
• Canonical SMILES: COc1ncnc(c1)N1CCN(CC1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C18H21N7O/c1-26-17-12-16(21-14-22-17)24-10-8-23(9-11-24)13-15-4-2-7-25(15)18-19-5-3-6-20-18/h2-7,12,14H,8-11,13H2,1H3
• InChIKey: ZWXMONSKJVPDJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-(4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 4-methoxy-6-(4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 4-methoxy-6-{4-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0131961
• LogD (pH = 7.4): 2.2900972
• Log P: 2.397411
• 摩尔折射率: 111.144 cm^3
• 极化性: 37.326866 Å^3
• 极化表面积: 72.2 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: 1.33
• LOG S: -1.89
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5