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

• ChemBase编号: 758794
• 分子式: C15H24N4S
• 平均质量: 292.44286
• 单一同位素质量: 292.17216779
• SMILES: c1(ncc(CN2CCC(N3CCCC3)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C15H24N4S/c1-20-15-16-10-13(11-17-15)12-18-8-4-14(5-9-18)19-6-2-3-7-19/h10-11,14H,2-9,12H2,1H3
• InChIKey: OFPXEBZLADBTNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.58
• LOG S: -1.67
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 86.962 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0933323
• LogD (pH = 7.4): -1.1554018
• Log P: 1.730739