methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})[(1-phenylpyrrolidin-3-yl)methyl]amine

• ChemBase编号: 412491
• 分子式: C18H24N4S
• 平均质量: 328.47496
• 单一同位素质量: 328.17216779
• SMILES: N1(CC(CN(Cc2cnc(nc2)SC)C)CC1)c1ccccc1
• Canonical SMILES: CSc1ncc(cn1)CN(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C18H24N4S/c1-21(13-16-10-19-18(23-2)20-11-16)12-15-8-9-22(14-15)17-6-4-3-5-7-17/h3-7,10-11,15H,8-9,12-14H2,1-2H3
• InChIKey: APRYAWZNDRDPHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})[(1-phenylpyrrolidin-3-yl)methyl]amine
• IUPAC传统名: methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})[(1-phenylpyrrolidin-3-yl)methyl]amine
• 别名: N-methyl-1-[2-(methylthio)pyrimidin-5-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48538068
• LogD (pH = 7.4): 2.2616847
• Log P: 3.2736506
• 摩尔折射率: 100.0377 cm^3
• 极化性: 37.8912 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: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.79
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6