2-(methylsulfanyl)-5-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 498928
• 分子式: C15H24N4S
• 平均质量: 292.44286
• 单一同位素质量: 292.17216779
• SMILES: c1(ncc(CN2CC(N3CCCC3)CCC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C15H24N4S/c1-20-15-16-9-13(10-17-15)11-18-6-4-5-14(12-18)19-7-2-3-8-19/h9-10,14H,2-8,11-12H2,1H3
• InChIKey: PHGFTGGFTGEQAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-5-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-5-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(methylthio)-5-{[3-(1-pyrrolidinyl)-1-piperidinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2712768
• LogD (pH = 7.4): -0.15052387
• Log P: 2.1881418
• 摩尔折射率: 86.7412 cm^3
• 极化性: 33.46793 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -1.32
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3