4-benzyl-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-ethyl-1,4-diazepan-5-one

• ChemBase编号: 642020
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(N2CC(N(C(=O)CC2)Cc2ccccc2)CC)c2c(ncn1)CCC2
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)c1ncnc2c1CCC2
• InChI: InChI=1S/C21H26N4O/c1-2-17-14-24(21-18-9-6-10-19(18)22-15-23-21)12-11-20(26)25(17)13-16-7-4-3-5-8-16/h3-5,7-8,15,17H,2,6,9-14H2,1H3
• InChIKey: PNKCQUJYSRKELH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-ethyl-1,4-diazepan-5-one
• 别名: 4-benzyl-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1670668
• LogD (pH = 7.4): 3.4754534
• Log P: 3.4812894
• 摩尔折射率: 103.9078 cm^3
• 极化性: 39.11768 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.33
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4