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

• ChemBase编号: 425826
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(nc(on1)C1OCCCC1)c1c2c(CN(C(=O)CN)CC2)cnc1C
• Canonical SMILES: NCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)C1CCCCO1)C
• InChI: InChI=1S/C18H23N5O3/c1-11-16(17-21-18(26-22-17)14-4-2-3-7-25-14)13-5-6-23(15(24)8-19)10-12(13)9-20-11/h9,14H,2-8,10,19H2,1H3
• InChIKey: GBZRPOQIEQYHIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{6-methyl-5-[5-(oxan-2-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-(oxan-2-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl}ethanone
• 别名: 2-[6-methyl-5-[5-(tetrahydro-2H-pyran-2-yl)-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): -2.1231391
• LogD (pH = 7.4): -0.37272602
• Log P: 0.43184647
• 摩尔折射率: 106.7844 cm^3
• 极化性: 36.996136 Å^3
• 极化表面积: 107.37 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: -0.98
• LOG S: -2.28
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 3