4-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 361116
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: n1c(N2CCN(Cc3c(nccc3)OC)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCN(CC1)Cc1cccnc1OC
• InChI: InChI=1S/C16H21N5OS/c1-22-15-13(4-3-6-17-15)12-20-8-10-21(11-9-20)14-5-7-18-16(19-14)23-2/h3-7H,8-12H2,1-2H3
• InChIKey: GDLROKBLYODZRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 4-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}-2-(methylsulfanyl)pyrimidine
• 别名: 4-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6167072
• LogD (pH = 7.4): 2.7904058
• Log P: 2.8499465
• 摩尔折射率: 95.4518 cm^3
• 极化性: 35.812668 Å^3
• 极化表面积: 54.38 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: 2.13
• LOG S: -2.42
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5