5-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 392091
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c1(c2CN(C(=O)c3c(nc(nc3)N(C)C)C)CCc2[nH]n1)C(=O)N(C)C
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)N1CCc2c(C1)c(n[nH]2)C(=O)N(C)C)C
• InChI: InChI=1S/C17H23N7O2/c1-10-11(8-18-17(19-10)23(4)5)15(25)24-7-6-13-12(9-24)14(21-20-13)16(26)22(2)3/h8H,6-7,9H2,1-5H3,(H,20,21)
• InChIKey: JJNVPEYAJVLDDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-N,N-dimethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]carbonyl}-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: 10.317083
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.29135787
• LogD (pH = 7.4): -0.29090872
• Log P: -0.29038405
• 摩尔折射率: 100.6575 cm^3
• 极化性: 35.76032 Å^3
• 极化表面积: 98.32 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: -1.71
• LOG S: -1.66
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 3