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

• ChemBase编号: 379061
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nc(on1)C1CCOCC1)c1c2c(CN(C(=O)C(N)C)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)C1CCOCC1)C)C(N)C
• InChI: InChI=1S/C19H25N5O3/c1-11(20)19(25)24-6-3-15-14(10-24)9-21-12(2)16(15)17-22-18(27-23-17)13-4-7-26-8-5-13/h9,11,13H,3-8,10,20H2,1-2H3
• InChIKey: AKQQVMYEMUKCCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{6-methyl-5-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}propan-1-one
• IUPAC传统名: 2-amino-1-{6-methyl-5-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl}propan-1-one
• 别名: 1-[6-methyl-5-[5-(tetrahydro-2H-pyran-4-yl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2187746
• LogD (pH = 7.4): -0.5017021
• Log P: 0.5201397
• 摩尔折射率: 111.6883 cm^3
• 极化性: 38.755844 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: -1.05
• LOG S: -2.32
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 3