(2S)-2-amino-1-{5-[5-(3-ethyl-1-methyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}propan-1-one

• ChemBase编号: 347896
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: c1(c2nc(c3c4c(CN(C(=O)[C@@H](N)C)CC4)cnc3C)no2)n(nc(c1)CC)C
• Canonical SMILES: CCc1nn(c(c1)c1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)[C@@H](N)C)C
• InChI: InChI=1S/C20H25N7O2/c1-5-14-8-16(26(4)24-14)19-23-18(25-29-19)17-12(3)22-9-13-10-27(7-6-15(13)17)20(28)11(2)21/h8-9,11H,5-7,10,21H2,1-4H3/t11-/m0/s1
• InChIKey: LQUHVVPYLJHUGX-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-{5-[5-(3-ethyl-1-methyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}propan-1-one
• IUPAC传统名: (2S)-2-amino-1-{5-[5-(5-ethyl-2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl}propan-1-one
• 别名: (2S)-1-[5-[5-(3-ethyl-1-methyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-2,7-naphthyridin-2(1H)-yl]-1-oxo-2-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6114955
• LogD (pH = 7.4): 0.105439484
• Log P: 1.1272794
• 摩尔折射率: 141.5978 cm^3
• 极化性: 42.106075 Å^3
• 极化表面积: 115.96 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: 7
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.39
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 4