2-(methylsulfanyl)-5-({4-[(propan-2-yloxy)methyl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 500947
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: c1(ncc(CN2CCC(COC(C)C)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)COC(C)C
• InChI: InChI=1S/C15H25N3OS/c1-12(2)19-11-13-4-6-18(7-5-13)10-14-8-16-15(20-3)17-9-14/h8-9,12-13H,4-7,10-11H2,1-3H3
• InChIKey: QABSDFCYCRMORL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-5-({4-[(propan-2-yloxy)methyl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 5-{[4-(isopropoxymethyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• 别名: 5-{[4-(isopropoxymethyl)piperidin-1-yl]methyl}-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46764883
• LogD (pH = 7.4): 2.1189795
• Log P: 2.4933052
• 摩尔折射率: 86.4308 cm^3
• 极化性: 33.35753 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -1.96
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6