5-fluoro-2-{5-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}-N-methylpyrimidin-4-amine

• ChemBase编号: 549198
• 分子式: C18H20FN7O2
• 平均质量: 385.3955032
• 单一同位素质量: 385.16625114
• SMILES: c1(nc(on1)COC)c1c2c(CN(c3nc(c(cn3)F)NC)CC2)cnc1C
• Canonical SMILES: COCc1onc(n1)c1c(C)ncc2c1CCN(C2)c1ncc(c(n1)NC)F
• InChI: InChI=1S/C18H20FN7O2/c1-10-15(17-23-14(9-27-3)28-25-17)12-4-5-26(8-11(12)6-21-10)18-22-7-13(19)16(20-2)24-18/h6-7H,4-5,8-9H2,1-3H3,(H,20,22,24)
• InChIKey: LVBJEYNZTWQQSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.68747
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.7579122
• LogD (pH = 7.4): 2.03368
• Log P: 2.0378923
• 摩尔折射率: 115.0987 cm^3
• 极化性: 37.367 Å^3
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.44
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 5