4-(4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-6-methyl-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 376539
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: n1c(N2CCN(Cc3cnc(nc3)COC)CC2)cc(nc1SC)C
• Canonical SMILES: COCc1ncc(cn1)CN1CCN(CC1)c1cc(C)nc(n1)SC
• InChI: InChI=1S/C17H24N6OS/c1-13-8-16(21-17(20-13)25-3)23-6-4-22(5-7-23)11-14-9-18-15(12-24-2)19-10-14/h8-10H,4-7,11-12H2,1-3H3
• InChIKey: CVCIKPKTSCRSJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-6-methyl-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 4-(4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-6-methyl-2-(methylsulfanyl)pyrimidine
• 别名: 4-(4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-6-methyl-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.720012
• LogD (pH = 7.4): 2.1510973
• Log P: 2.21886
• 摩尔折射率: 103.1656 cm^3
• 极化性: 38.542107 Å^3
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.93
• LOG S: -1.61
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 6