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

• ChemBase编号: 575264
• 分子式: C14H22N4OS
• 平均质量: 294.41568
• 单一同位素质量: 294.15143234
• SMILES: C(=O)(N1CCC(CC1)CSC)c1cnc(nc1)NCC
• Canonical SMILES: CSCC1CCN(CC1)C(=O)c1cnc(nc1)NCC
• InChI: InChI=1S/C14H22N4OS/c1-3-15-14-16-8-12(9-17-14)13(19)18-6-4-11(5-7-18)10-20-2/h8-9,11H,3-7,10H2,1-2H3,(H,15,16,17)
• InChIKey: JEQWCQDULIXYMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.322143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2730516
• LogD (pH = 7.4): 1.2731378
• Log P: 1.2731389
• 摩尔折射率: 85.7044 cm^3
• 极化性: 31.429628 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.96
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5