1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-N,N-dimethylpiperidin-3-amine

• ChemBase编号: 448274
• 分子式: C19H26N4S
• 平均质量: 342.50154
• 单一同位素质量: 342.18781785
• SMILES: c1(ncc(CN2CC(N(C)C)CCC2)cn1)SCc1ccccc1
• Canonical SMILES: CN(C1CCCN(C1)Cc1cnc(nc1)SCc1ccccc1)C
• InChI: InChI=1S/C19H26N4S/c1-22(2)18-9-6-10-23(14-18)13-17-11-20-19(21-12-17)24-15-16-7-4-3-5-8-16/h3-5,7-8,11-12,18H,6,9-10,13-15H2,1-2H3
• InChIKey: GOLAQJGLGAZSHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-N,N-dimethylpiperidin-3-amine
• IUPAC传统名: 1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-N,N-dimethylpiperidin-3-amine
• 别名: 1-{[2-(benzylthio)pyrimidin-5-yl]methyl}-N,N-dimethylpiperidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.01401917
• LogD (pH = 7.4): 1.2455351
• Log P: 3.4030397
• 摩尔折射率: 103.862 cm^3
• 极化性: 40.13111 Å^3
• 极化表面积: 32.26 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: 2.59
• LOG S: -2.9
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6