2-(butan-2-ylsulfanyl)-5-{[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrimidine

• ChemBase编号: 513432
• 分子式: C18H27N5S
• 平均质量: 345.50548
• 单一同位素质量: 345.19871689
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnc(nc1)SC(CC)C)C(C)C
• Canonical SMILES: CCC(Sc1ncc(cn1)CN1CCc2c(C1)c(n[nH]2)C(C)C)C
• InChI: InChI=1S/C18H27N5S/c1-5-13(4)24-18-19-8-14(9-20-18)10-23-7-6-16-15(11-23)17(12(2)3)22-21-16/h8-9,12-13H,5-7,10-11H2,1-4H3,(H,21,22)
• InChIKey: SYOVXAUKMTWFNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butan-2-ylsulfanyl)-5-{[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrimidine
• IUPAC传统名: 5-({3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-(sec-butylsulfanyl)pyrimidine
• 别名: 5-{[2-(sec-butylthio)pyrimidin-5-yl]methyl}-3-isopropyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.730864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5348682
• LogD (pH = 7.4): 3.1705759
• Log P: 3.5212224
• 摩尔折射率: 103.1501 cm^3
• 极化性: 38.906075 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.45
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6