{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine

• ChemBase编号: 342274
• 分子式: C20H28N4S
• 平均质量: 356.52812
• 单一同位素质量: 356.20346792
• SMILES: c1(ncc(CN(Cc2cc3c(CN(C3)C)cc2)C)cn1)SC(CC)C
• Canonical SMILES: CCC(Sc1ncc(cn1)CN(Cc1ccc2c(c1)CN(C2)C)C)C
• InChI: InChI=1S/C20H28N4S/c1-5-15(2)25-20-21-9-17(10-22-20)12-23(3)11-16-6-7-18-13-24(4)14-19(18)8-16/h6-10,15H,5,11-14H2,1-4H3
• InChIKey: ZMMNYTCFQZAYMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine
• IUPAC传统名: methyl[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]{[2-(sec-butylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: 1-[2-(sec-butylthio)pyrimidin-5-yl]-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0027217064
• LogD (pH = 7.4): 3.0616639
• Log P: 3.803582
• 摩尔折射率: 109.4696 cm^3
• 极化性: 41.965702 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.62
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7