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

• ChemBase编号: 586947
• 分子式: C18H23FN6
• 平均质量: 342.4138232
• 单一同位素质量: 342.19682299
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)c1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C18H23FN6/c19-13-1-3-14(4-2-13)24-9-11-25(12-10-24)17-15-5-7-21-8-6-16(15)22-18(20)23-17/h1-4,21H,5-12H2,(H2,20,22,23)
• InChIKey: YMCSUKPOYXOGLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.574474
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2167184
• LogD (pH = 7.4): 0.22881685
• Log P: 2.3997605
• 摩尔折射率: 99.6106 cm^3
• 极化性: 35.86201 Å^3
• 极化表面积: 70.31 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: 2
• Log P: 1.38
• LOG S: -1.87
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 2