5-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 500232
• 分子式: C17H25N7OS
• 平均质量: 375.4917
• 单一同位素质量: 375.18412946
• SMILES: c1(c2c([nH]n1)CCN(c1nc(nc(c1)N)SCCCC)C2)C(=O)N(C)C
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCc2c(C1)c(n[nH]2)C(=O)N(C)C
• InChI: InChI=1S/C17H25N7OS/c1-4-5-8-26-17-19-13(18)9-14(20-17)24-7-6-12-11(10-24)15(22-21-12)16(25)23(2)3/h9H,4-8,10H2,1-3H3,(H,21,22)(H2,18,19,20)
• InChIKey: LUZDUSGYTVTODD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-N,N-dimethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[6-amino-2-(butylthio)pyrimidin-4-yl]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.93246
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.80353796
• LogD (pH = 7.4): 2.1469107
• Log P: 2.4885807
• 摩尔折射率: 109.2033 cm^3
• 极化性: 38.928696 Å^3
• 极化表面积: 104.03 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: 2
• Log P: 1.12
• LOG S: -2.89
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 6