1-ethyl-7-methyl-4-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,4-dihydro-1,8-naphthyridine-3-carboxamide

• ChemBase编号: 772405
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(c(=O)c2c(n(c1)CC)nc(cc2)C)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: CCn1cc(C(=O)NCc2nn3c(c2)CNCC3)c(=O)c2c1nc(C)cc2
• InChI: InChI=1S/C19H22N6O2/c1-3-24-11-16(17(26)15-5-4-12(2)22-18(15)24)19(27)21-9-13-8-14-10-20-6-7-25(14)23-13/h4-5,8,11,20H,3,6-7,9-10H2,1-2H3,(H,21,27)
• InChIKey: VOUHYDGPLXYSRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-7-methyl-4-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,4-dihydro-1,8-naphthyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-7-methyl-4-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,8-naphthyridine-3-carboxamide
• 别名: 1-ethyl-7-methyl-4-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,4-dihydro-1,8-naphthyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.292643
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8726584
• LogD (pH = 7.4): -0.17230482
• Log P: 0.19543219
• 摩尔折射率: 113.6937 cm^3
• 极化性: 38.174156 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.62
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 4