5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(2-methylpyrimidin-4-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 638116
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(nc(on1)C1CC1)c1c2c(CN(c3nc(ncc3)C)CC2)cnc1C
• Canonical SMILES: Cc1nccc(n1)N1CCc2c(C1)cnc(c2c1noc(n1)C1CC1)C
• InChI: InChI=1S/C19H20N6O/c1-11-17(18-23-19(26-24-18)13-3-4-13)15-6-8-25(10-14(15)9-21-11)16-5-7-20-12(2)22-16/h5,7,9,13H,3-4,6,8,10H2,1-2H3
• InChIKey: HVVNTRFBVKCQPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(2-methylpyrimidin-4-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(2-methylpyrimidin-4-yl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(2-methyl-4-pyrimidinyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2681992
• LogD (pH = 7.4): 3.1787477
• Log P: 3.212114
• 摩尔折射率: 110.3127 cm^3
• 极化性: 36.729637 Å^3
• 极化表面积: 80.83 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: 0
• Log P: 2.1
• LOG S: -3.54
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 3