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

• ChemBase编号: 695649
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(c2c(onc2C)ncn1)N1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: Cc1noc2c1c(ncn2)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H21N7O/c1-14-17-19(23-13-24-20(17)28-25-14)26-8-3-5-16(12-26)18-22-7-9-27(18)11-15-4-2-6-21-10-15/h2,4,6-7,9-10,13,16H,3,5,8,11-12H2,1H3
• InChIKey: WHCQBEHFQXRLIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.70580536
• LogD (pH = 7.4): 1.6883368
• Log P: 1.7951734
• 摩尔折射率: 106.1683 cm^3
• 极化性: 39.563374 Å^3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.33
• LOG S: -2.23
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4