5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-N-phenylpyrimidin-2-amine

• ChemBase编号: 562533
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C18H22N4OS/c1-24-13-14-6-5-9-22(12-14)17(23)15-10-19-18(20-11-15)21-16-7-3-2-4-8-16/h2-4,7-8,10-11,14H,5-6,9,12-13H2,1H3,(H,19,20,21)
• InChIKey: QRDJWDFQJJLQAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.812263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.92503
• LogD (pH = 7.4): 2.9250336
• Log P: 2.9250352
• 摩尔折射率: 99.1494 cm^3
• 极化性: 37.327435 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: 1.49
• LOG S: -2.97
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5