1-ethyl-7-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-oxo-N-(propan-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxamide

• ChemBase编号: 438665
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)C(C)C)c(=O)c2c(n(c1)CC)nc(cc2)C
• Canonical SMILES: CCn1cc(C(=O)N(C(C)C)Cc2cnn(c2)C)c(=O)c2c1nc(C)cc2
• InChI: InChI=1S/C20H25N5O2/c1-6-24-12-17(18(26)16-8-7-14(4)22-19(16)24)20(27)25(13(2)3)11-15-9-21-23(5)10-15/h7-10,12-13H,6,11H2,1-5H3
• InChIKey: QQPJZMIJFODWCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-7-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-oxo-N-(propan-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-isopropyl-7-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-1,8-naphthyridine-3-carboxamide
• 别名: 1-ethyl-N-isopropyl-7-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7381757
• LogD (pH = 7.4): 1.8032962
• Log P: 1.8041943
• 摩尔折射率: 117.1235 cm^3
• 极化性: 39.20719 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -0.11
• LOG S: -4.02
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3