2-(ethylsulfanyl)-5-[(3-methoxypyrrolidin-1-yl)methyl]pyrimidine

• ChemBase编号: 409827
• 分子式: C12H19N3OS
• 平均质量: 253.36376
• 单一同位素质量: 253.12488324
• SMILES: c1(ncc(CN2CC(CC2)OC)cn1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CCC(C1)OC
• InChI: InChI=1S/C12H19N3OS/c1-3-17-12-13-6-10(7-14-12)8-15-5-4-11(9-15)16-2/h6-7,11H,3-5,8-9H2,1-2H3
• InChIKey: SLPPRUDUVFJHNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-5-[(3-methoxypyrrolidin-1-yl)methyl]pyrimidine
• IUPAC传统名: 2-(ethylsulfanyl)-5-[(3-methoxypyrrolidin-1-yl)methyl]pyrimidine
• 别名: 2-(ethylthio)-5-[(3-methoxypyrrolidin-1-yl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26863244
• LogD (pH = 7.4): 1.2322125
• Log P: 1.4523917
• 摩尔折射率: 72.3778 cm^3
• 极化性: 27.833055 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -0.58
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5