1-(2,3-dihydro-1H-inden-2-yl)-4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-diazepane

• ChemBase编号: 351491
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H25N5O/c1-14-19-20(22-15(2)23-21(19)27-24-14)26-9-5-8-25(10-11-26)18-12-16-6-3-4-7-17(16)13-18/h3-4,6-7,18H,5,8-13H2,1-2H3
• InChIKey: OMPHLLOZPYWJIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-diazepane
• 别名: 4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-3,6-dimethylisoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.08096933
• LogD (pH = 7.4): 1.601055
• Log P: 3.4897704
• 摩尔折射率: 107.6655 cm^3
• 极化性: 40.28903 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.59
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 2