2-(methylsulfanyl)-5-({4-[3-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 422965
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: C(=O)(N1CCCC1)c1cc(OC2CCN(Cc3cnc(nc3)SC)CC2)ccc1
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)Oc1cccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H28N4O2S/c1-29-22-23-14-17(15-24-22)16-25-11-7-19(8-12-25)28-20-6-4-5-18(13-20)21(27)26-9-2-3-10-26/h4-6,13-15,19H,2-3,7-12,16H2,1H3
• InChIKey: XIERGLXXMFCMCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-5-({4-[3-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-5-({4-[3-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyrimidine
• 别名: 2-(methylthio)-5-({4-[3-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1951659
• LogD (pH = 7.4): 2.522942
• Log P: 2.6541364
• 摩尔折射率: 118.3669 cm^3
• 极化性: 45.039825 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.92
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5