methyl 6-({4-[2-(methylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}methyl)pyridine-2-carboxylate

• ChemBase编号: 457468
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: n1c(N2CCN(Cc3nc(C(=O)OC)ccc3)CC2)ccnc1SC
• Canonical SMILES: COC(=O)c1cccc(n1)CN1CCN(CC1)c1ccnc(n1)SC
• InChI: InChI=1S/C17H21N5O2S/c1-24-16(23)14-5-3-4-13(19-14)12-21-8-10-22(11-9-21)15-6-7-18-17(20-15)25-2/h3-7H,8-12H2,1-2H3
• InChIKey: ZRTNYZYANVEFCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0437498
• LogD (pH = 7.4): 2.6695716
• Log P: 2.6839595
• 摩尔折射率: 99.8062 cm^3
• 极化性: 37.732296 Å^3
• 极化表面积: 71.45 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: 1.03
• LOG S: -1.69
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6