2-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl]-5-fluoropyrimidin-4-amine

• ChemBase编号: 757320
• 分子式: C19H20FN7O
• 平均质量: 381.4068032
• 单一同位素质量: 381.17133652
• SMILES: c1(nc(on1)C1CCC1)c1c2c(CN(c3nc(c(cn3)F)N)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C1CCC1)CCN(C2)c1ncc(c(n1)N)F
• InChI: InChI=1S/C19H20FN7O/c1-10-15(17-25-18(28-26-17)11-3-2-4-11)13-5-6-27(9-12(13)7-22-10)19-23-8-14(20)16(21)24-19/h7-8,11H,2-6,9H2,1H3,(H2,21,23,24)
• InChIKey: MAPUIGZSDKPUDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl]-5-fluoropyrimidin-4-amine
• IUPAC传统名: 2-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-5-fluoropyrimidin-4-amine
• 别名: 2-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-6-methyl-3,4-dihydro-2,7-naphthyridin-2(1H)-yl]-5-fluoro-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.632446
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.759526
• LogD (pH = 7.4): 3.0608728
• Log P: 3.0655727
• 摩尔折射率: 115.1521 cm^3
• 极化性: 37.673847 Å^3
• 极化表面积: 106.85 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: 1
• Log P: 2.26
• LOG S: -3.91
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 3