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

• ChemBase编号: 639190
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(nc(C2CN(C2)C(C)C)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: CC(N1CC(C1)c1onc(n1)c1c(C)ncc2c1CCNC2)C
• InChI: InChI=1S/C17H23N5O/c1-10(2)22-8-13(9-22)17-20-16(21-23-17)15-11(3)19-7-12-6-18-5-4-14(12)15/h7,10,13,18H,4-6,8-9H2,1-3H3
• InChIKey: MGARWFYYQDNPTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[1-(propan-2-yl)azetidin-3-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-[5-(1-isopropylazetidin-3-yl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(1-isopropyl-3-azetidinyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.051173
• LogD (pH = 7.4): -0.7186198
• Log P: 1.5157171
• 摩尔折射率: 100.9018 cm^3
• 极化性: 34.59103 Å^3
• 极化表面积: 67.08 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: 0.13
• LOG S: -0.59
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 3