N,N-dimethyl-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazine-1-carboxamide

• ChemBase编号: 839988
• 分子式: C13H21N5OS
• 平均质量: 295.40374
• 单一同位素质量: 295.14668132
• SMILES: C(=O)(N1CCN(Cc2cnc(nc2)SC)CC1)N(C)C
• Canonical SMILES: CSc1ncc(cn1)CN1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C13H21N5OS/c1-16(2)13(19)18-6-4-17(5-7-18)10-11-8-14-12(20-3)15-9-11/h8-9H,4-7,10H2,1-3H3
• InChIKey: PCUFUAVGARWOIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23045689
• LogD (pH = 7.4): 0.48159766
• Log P: 0.4859559
• 摩尔折射率: 82.7613 cm^3
• 极化性: 31.339746 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.71
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3