N-[2-(methylsulfanyl)pyrimidin-4-yl]-1-(pyrrolidine-1-carbonyl)azepan-3-amine

• ChemBase编号: 628873
• 分子式: C16H25N5OS
• 平均质量: 335.4676
• 单一同位素质量: 335.17798145
• SMILES: C(=O)(N1CC(Nc2nc(ncc2)SC)CCCC1)N1CCCC1
• Canonical SMILES: CSc1nccc(n1)NC1CCCCN(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C16H25N5OS/c1-23-15-17-8-7-14(19-15)18-13-6-2-3-11-21(12-13)16(22)20-9-4-5-10-20/h7-8,13H,2-6,9-12H2,1H3,(H,17,18,19)
• InChIKey: NTXYVOJNEPENIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfanyl)pyrimidin-4-yl]-1-(pyrrolidine-1-carbonyl)azepan-3-amine
• IUPAC传统名: N-[2-(methylsulfanyl)pyrimidin-4-yl]-1-(pyrrolidine-1-carbonyl)azepan-3-amine
• 别名: N-[2-(methylthio)pyrimidin-4-yl]-1-(pyrrolidin-1-ylcarbonyl)azepan-3-amine

理论计算性质

JChem

• Acid pKa: 18.69309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7489687
• LogD (pH = 7.4): 2.092225
• Log P: 2.0992503
• 摩尔折射率: 96.0481 cm^3
• 极化性: 35.749634 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.26
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3