1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 733763
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c12c(N3CC(c4nc(no4)C(C)C)CCC3)nc(nc1n(nc2)C)COC
• Canonical SMILES: COCc1nc(N2CCCC(C2)c2onc(n2)C(C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H25N7O2/c1-11(2)15-22-18(27-23-15)12-6-5-7-25(9-12)17-13-8-19-24(3)16(13)20-14(21-17)10-26-4/h8,11-12H,5-7,9-10H2,1-4H3
• InChIKey: RRRQMFNQKNBTKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]piperidine
• 别名: 4-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.0400937
• LogD (pH = 7.4): 3.0408502
• Log P: 3.0408597
• 摩尔折射率: 114.2507 cm^3
• 极化性: 38.060986 Å^3
• 极化表面积: 94.99 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: 0
• Log P: 0.07
• LOG S: -3.28
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 5