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

• ChemBase编号: 854365
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(nc(c2c(ccs2)C)on1)c1c2c(CN(C(=O)[C@@H](N)C)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1sccc1C)C)[C@@H](N)C
• InChI: InChI=1S/C19H21N5O2S/c1-10-5-7-27-16(10)18-22-17(23-26-18)15-12(3)21-8-13-9-24(6-4-14(13)15)19(25)11(2)20/h5,7-8,11H,4,6,9,20H2,1-3H3/t11-/m0/s1
• InChIKey: WREYGAXWVAMSML-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5400802
• LogD (pH = 7.4): 1.1768254
• Log P: 2.198665
• 摩尔折射率: 125.5296 cm^3
• 极化性: 40.360653 Å^3
• 极化表面积: 98.14 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: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.97
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 3