2-amino-1-{5-[5-(3,5-dimethyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}ethan-1-one

• ChemBase编号: 776338
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc(c2c(cc([nH]2)C)C)on1)c1c2c(CN(C(=O)CN)CC2)cnc1C
• Canonical SMILES: NCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1[nH]c(cc1C)C)C
• InChI: InChI=1S/C19H22N6O2/c1-10-6-11(2)22-17(10)19-23-18(24-27-19)16-12(3)21-8-13-9-25(15(26)7-20)5-4-14(13)16/h6,8,22H,4-5,7,9,20H2,1-3H3
• InChIKey: ZZWGBDACSBEXFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{5-[5-(3,5-dimethyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}ethan-1-one
• IUPAC传统名: 2-amino-1-{5-[5-(3,5-dimethyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl}ethanone
• 别名: 2-[5-[5-(3,5-dimethyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-2,7-naphthyridin-2(1H)-yl]-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 14.517537
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4643396
• LogD (pH = 7.4): 0.2860204
• Log P: 1.0905921
• 摩尔折射率: 123.9318 cm^3
• 极化性: 39.307434 Å^3
• 极化表面积: 113.93 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: 2
• Log P: 0.45
• LOG S: -2.25
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 3