1,4,6-trimethyl-2-oxo-5-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamido)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 739905
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(c(=O)n(c(c(c1C)NC(=O)CCc1nn2c(c1)CNCC2)C)C)C(=O)N
• Canonical SMILES: O=C(Nc1c(C)c(C(=O)N)c(=O)n(c1C)C)CCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C18H24N6O3/c1-10-15(17(19)26)18(27)23(3)11(2)16(10)21-14(25)5-4-12-8-13-9-20-6-7-24(13)22-12/h8,20H,4-7,9H2,1-3H3,(H2,19,26)(H,21,25)
• InChIKey: KOADKJHVHYXAAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-2-oxo-5-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamido)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,4,6-trimethyl-2-oxo-5-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamido)pyridine-3-carboxamide
• 别名: 1,4,6-trimethyl-2-oxo-5-{[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]amino}-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.448757
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.975899
• LogD (pH = 7.4): -2.3020792
• Log P: -1.8635659
• 摩尔折射率: 112.8922 cm^3
• 极化性: 37.94224 Å^3
• 极化表面积: 122.35 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: -1.54
• LOG S: -1.91
• 极化表面积: 124.04 Å^2
• 可自由旋转的化学键: 5