2-{4-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 562195
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)Nc1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C17H20N6O2S/c1-12-20-11-15(26(2,24)25)16(21-12)22-14-5-8-23(9-6-14)17-13(10-18)4-3-7-19-17/h3-4,7,11,14H,5-6,8-9H2,1-2H3,(H,20,21,22)
• InChIKey: AQIZSPNNOOUZJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-(4-{[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]amino}piperidin-1-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.234562
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.86975855
• LogD (pH = 7.4): 0.87097263
• Log P: 0.87098813
• 摩尔折射率: 101.6854 cm^3
• 极化性: 37.62481 Å^3
• 极化表面积: 111.87 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: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.99
• 极化表面积: 111.87 Å^2
• 可自由旋转的化学键: 4