5-{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 848808
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1cnc(nc1)SC(CC)C)C(=O)NC
• Canonical SMILES: CCC(Sc1ncc(cn1)CN1CCc2c(C1)c([nH]n2)C(=O)NC)C
• InChI: InChI=1S/C17H24N6OS/c1-4-11(2)25-17-19-7-12(8-20-17)9-23-6-5-14-13(10-23)15(22-21-14)16(24)18-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,24)(H,21,22)
• InChIKey: WCYNHVDWVYNFTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-5-{[2-(sec-butylsulfanyl)pyrimidin-5-yl]methyl}-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-{[2-(sec-butylthio)pyrimidin-5-yl]methyl}-N-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.395984
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0642054
• LogD (pH = 7.4): 1.466254
• Log P: 1.4791714
• 摩尔折射率: 102.6441 cm^3
• 极化性: 38.156723 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.09
• LOG S: -3.06
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6