4-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5-methanesulfonyl-2-methylpyrimidine

• ChemBase编号: 674639
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c12c(n[nH]c2CCN(c2c(S(=O)(=O)C)cnc(n2)C)C1)C1CCC1
• Canonical SMILES: Cc1ncc(c(n1)N1CCc2c(C1)c(n[nH]2)C1CCC1)S(=O)(=O)C
• InChI: InChI=1S/C16H21N5O2S/c1-10-17-8-14(24(2,22)23)16(18-10)21-7-6-13-12(9-21)15(20-19-13)11-4-3-5-11/h8,11H,3-7,9H2,1-2H3,(H,19,20)
• InChIKey: TVAPFDKMDFIATB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5-methanesulfonyl-2-methylpyrimidine
• IUPAC传统名: 4-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5-methanesulfonyl-2-methylpyrimidine
• 别名: 3-cyclobutyl-5-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.690203
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3142042
• LogD (pH = 7.4): 1.31553
• Log P: 1.3155469
• 摩尔折射率: 94.2816 cm^3
• 极化性: 35.15076 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -4.11
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 3