1-(2-fluorophenyl)-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine

• ChemBase编号: 395289
• 分子式: C18H22FN5
• 平均质量: 327.3991832
• 单一同位素质量: 327.18592395
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C18H22FN5/c19-15-3-1-2-4-17(15)23-9-11-24(12-10-23)18-14-5-7-20-8-6-16(14)21-13-22-18/h1-4,13,20H,5-12H2
• InChIKey: HORJPBJQHQXKCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine
• 别名: 4-[4-(2-fluorophenyl)piperazin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6309351
• LogD (pH = 7.4): 0.47209406
• Log P: 2.5499005
• 摩尔折射率: 94.9642 cm^3
• 极化性: 34.71423 Å^3
• 极化表面积: 44.29 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: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -1.9
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2