5-amino-N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 411616
• 分子式: C15H18N6O3
• 平均质量: 330.34182
• 单一同位素质量: 330.14403847
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1cc([nH]n1)N)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C15H18N6O3/c1-3-21-7-11-9(15(21)23)4-8(14(18-11)24-2)6-17-13(22)10-5-12(16)20-19-10/h4-5H,3,6-7H2,1-2H3,(H,17,22)(H3,16,19,20)
• InChIKey: RXGYMJRZXNZXMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide
• 别名: 5-amino-N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.767347
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.57104474
• LogD (pH = 7.4): -0.5727672
• Log P: -0.57095194
• 摩尔折射率: 88.1874 cm^3
• 极化性: 31.914225 Å^3
• 极化表面积: 126.23 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: 3
• Log P: -1.25
• LOG S: -1.85
• 极化表面积: 126.23 Å^2
• 可自由旋转的化学键: 5