methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})[1-(pyridin-2-yl)propyl]amine

• ChemBase编号: 632273
• 分子式: C15H20N4S
• 平均质量: 288.4111
• 单一同位素质量: 288.14086766
• SMILES: c1(ncc(CN(C(c2ncccc2)CC)C)cn1)SC
• Canonical SMILES: CCC(c1ccccn1)N(Cc1cnc(nc1)SC)C
• InChI: InChI=1S/C15H20N4S/c1-4-14(13-7-5-6-8-16-13)19(2)11-12-9-17-15(20-3)18-10-12/h5-10,14H,4,11H2,1-3H3
• InChIKey: HZIADANGQXGCMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})[1-(pyridin-2-yl)propyl]amine
• IUPAC传统名: methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})[1-(pyridin-2-yl)propyl]amine
• 别名: N-methyl-N-{[2-(methylthio)pyrimidin-5-yl]methyl}-1-pyridin-2-ylpropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6336051
• LogD (pH = 7.4): 2.8747573
• Log P: 2.9776945
• 摩尔折射率: 84.9213 cm^3
• 极化性: 32.886986 Å^3
• 极化表面积: 41.91 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: 2.03
• LOG S: -0.73
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6