5-methanesulfonyl-2-methyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyrimidine

• ChemBase编号: 727475
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: Cc1ncc(c(n1)N1CCC(CC1)CCn1cccn1)S(=O)(=O)C
• InChI: InChI=1S/C16H23N5O2S/c1-13-17-12-15(24(2,22)23)16(19-13)20-9-4-14(5-10-20)6-11-21-8-3-7-18-21/h3,7-8,12,14H,4-6,9-11H2,1-2H3
• InChIKey: WRALNPSGHBRYGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-4-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}pyrimidine
• 别名: 2-methyl-5-(methylsulfonyl)-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• Acid pKa: 19.545088
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.18606
• LogD (pH = 7.4): 1.1864302
• Log P: 1.186435
• 摩尔折射率: 106.0128 cm^3
• 极化性: 35.949 Å^3
• 极化表面积: 80.98 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: 5
• 质子供体: 0
• Log P: 0.2
• LOG S: -4.38
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5