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

• ChemBase编号: 646114
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nc(on1)C1CN(CC1)C)c1c2c(CN(C(=O)CN)CC2)cnc1C
• Canonical SMILES: NCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)C1CCN(C1)C)C
• InChI: InChI=1S/C18H24N6O2/c1-11-16(17-21-18(26-22-17)12-3-5-23(2)9-12)14-4-6-24(15(25)7-19)10-13(14)8-20-11/h8,12H,3-7,9-10,19H2,1-2H3
• InChIKey: ONLHPQQTXRGENI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.8523784
• LogD (pH = 7.4): -2.3798668
• Log P: -0.15872236
• 摩尔折射率: 109.415 cm^3
• 极化性: 37.734562 Å^3
• 极化表面积: 101.38 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: 7
• 质子供体: 1
• Log P: -1.35
• LOG S: -1.96
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 3