N-methyl-4-{6-methyl-5-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl}pyridin-2-amine

• ChemBase编号: 727343
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(nc(on1)C(C)C)c1c2c(CN(C(=O)c3cc(ncc3)NC)CC2)cnc1C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCc2c(C1)cnc(c2c1noc(n1)C(C)C)C
• InChI: InChI=1S/C21H24N6O2/c1-12(2)20-25-19(26-29-20)18-13(3)24-10-15-11-27(8-6-16(15)18)21(28)14-5-7-23-17(9-14)22-4/h5,7,9-10,12H,6,8,11H2,1-4H3,(H,22,23)
• InChIKey: GIFCOOPTRWGINC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{6-methyl-5-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl}pyridin-2-amine
• IUPAC传统名: 4-[5-(5-isopropyl-1,2,4-oxadiazol-3-yl)-6-methyl-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]-N-methylpyridin-2-amine
• 别名: 4-{[5-(5-isopropyl-1,2,4-oxadiazol-3-yl)-6-methyl-3,4-dihydro-2,7-naphthyridin-2(1H)-yl]carbonyl}-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3533907
• LogD (pH = 7.4): 2.4638224
• Log P: 2.4653666
• 摩尔折射率: 123.3063 cm^3
• 极化性: 41.34638 Å^3
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.75
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 4