dimethyl({[4-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)phenyl]methyl})amine

• ChemBase编号: 436778
• 分子式: C19H26N4S
• 平均质量: 342.50154
• 单一同位素质量: 342.18781785
• SMILES: N1(C(c2ccc(CN(C)C)cc2)CCC1)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C19H26N4S/c1-22(2)13-15-6-8-17(9-7-15)18-5-4-10-23(18)14-16-11-20-19(24-3)21-12-16/h6-9,11-12,18H,4-5,10,13-14H2,1-3H3
• InChIKey: WERKNMBVGHRKQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)phenyl]methyl})amine
• IUPAC传统名: dimethyl({[4-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)phenyl]methyl})amine
• 别名: N,N-dimethyl-1-[4-(1-{[2-(methylthio)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)phenyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.760113
• LogD (pH = 7.4): 1.5212908
• Log P: 3.4295697
• 摩尔折射率: 104.3364 cm^3
• 极化性: 40.123512 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: 2.18
• LOG S: -2.55
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6