4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 618535
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCCOC(C1)Cn1cccn1)C
• InChI: InChI=1S/C16H20N6O2/c1-11-14-15(18-12(2)19-16(14)24-20-11)21-6-4-8-23-13(9-21)10-22-7-3-5-17-22/h3,5,7,13H,4,6,8-10H2,1-2H3
• InChIKey: HPOVOFBUZDHANF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 3,6-dimethyl-4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]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): 1.4750245
• LogD (pH = 7.4): 1.4752606
• Log P: 1.4752636
• 摩尔折射率: 101.0051 cm^3
• 极化性: 33.430058 Å^3
• 极化表面积: 82.1 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: 0
• Log P: -0.62
• LOG S: -3.51
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 3