3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 590733
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(c2c(onc2C)ncn1)N1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: Cc1nccn1CC1CCCN(C1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C16H20N6O/c1-11-14-15(18-10-19-16(14)23-20-11)22-6-3-4-13(9-22)8-21-7-5-17-12(21)2/h5,7,10,13H,3-4,6,8-9H2,1-2H3
• InChIKey: IUAWPMCYRHJWOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-[(2-methylimidazol-1-yl)methyl]piperidine
• 别名: 3-methyl-4-{3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 摩尔折射率: 88.3106 cm^3
• 极化性: 32.717743 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.15846704
• LogD (pH = 7.4): 0.9305894
• Log P: 1.174803

Provided by Chembridge

• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.09