1-(2,3-dihydro-1H-inden-2-yl)-4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1,4-diazepane

• ChemBase编号: 835565
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(N3CCN(C4Cc5c(C4)cccc5)CCC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H25N5O/c1-2-18-24-19-20(22-14-23-21(19)27-18)26-9-5-8-25(10-11-26)17-12-15-6-3-4-7-16(15)13-17/h3-4,6-7,14,17H,2,5,8-13H2,1H3
• InChIKey: YASBYAVVFRNSJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1,4-diazepane
• 别名: 7-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-ethyl[1,3]oxazolo[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): -0.020490784
• LogD (pH = 7.4): 1.3984579
• Log P: 3.3097882
• 摩尔折射率: 106.4126 cm^3
• 极化性: 40.3661 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.2
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3