N,N,4-trimethyl-5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 451156
• 分子式: C15H24N4OS
• 平均质量: 308.44226
• 单一同位素质量: 308.16708241
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C15H24N4OS/c1-11-13(8-16-15(17-11)18(2)3)14(20)19-7-5-6-12(9-19)10-21-4/h8,12H,5-7,9-10H2,1-4H3
• InChIKey: UHBPALXENRNVGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}pyrimidin-2-amine
• 别名: N,N,4-trimethyl-5-({3-[(methylthio)methyl]piperidin-1-yl}carbonyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7235534
• LogD (pH = 7.4): 1.7245114
• Log P: 1.7245237
• 摩尔折射率: 89.6833 cm^3
• 极化性: 33.190918 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.85
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4