1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(4-fluorophenyl)-1,4-diazepane

• ChemBase编号: 837808
• 分子式: C18H21FN4
• 平均质量: 312.3845432
• 单一同位素质量: 312.17502491
• SMILES: c1(c2c(ncn1)CCC2)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C18H21FN4/c19-14-5-7-15(8-6-14)22-9-2-10-23(12-11-22)18-16-3-1-4-17(16)20-13-21-18/h5-8,13H,1-4,9-12H2
• InChIKey: BJJUTBNVWDYLPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.242913
• LogD (pH = 7.4): 3.568623
• Log P: 3.5747397
• 摩尔折射率: 91.5522 cm^3
• 极化性: 33.18531 Å^3
• 极化表面积: 32.26 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: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.13
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2