N-{[2-(trifluoromethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 393765
• 分子式: C16H17F3N4O
• 平均质量: 338.3275896
• 单一同位素质量: 338.13544584
• SMILES: c12c(ncnc1CCNCC2)NCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1CNc1ncnc2c1CCNCC2)(F)F
• InChI: InChI=1S/C16H17F3N4O/c17-16(18,19)24-14-4-2-1-3-11(14)9-21-15-12-5-7-20-8-6-13(12)22-10-23-15/h1-4,10,20H,5-9H2,(H,21,22,23)
• InChIKey: OIWHTPXWUVDWRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(trifluoromethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{[2-(trifluoromethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(trifluoromethoxy)benzyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.19029
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0057373354
• LogD (pH = 7.4): 1.106635
• Log P: 3.189278
• 摩尔折射率: 81.6473 cm^3
• 极化性: 30.91235 Å^3
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -2.89
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 4