N4-{[3-(trifluoromethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 859374
• 分子式: C16H18F3N5O
• 平均质量: 353.3422296
• 单一同位素质量: 353.14634488
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: Nc1nc(NCc2cccc(c2)OC(F)(F)F)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H18F3N5O/c17-16(18,19)25-11-3-1-2-10(8-11)9-22-14-12-4-6-21-7-5-13(12)23-15(20)24-14/h1-3,8,21H,4-7,9H2,(H3,20,22,23,24)
• InChIKey: BZBRZNOCFCVQSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[3-(trifluoromethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-{[3-(trifluoromethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[3-(trifluoromethoxy)benzyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.595009
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.6407815
• LogD (pH = 7.4): 0.86106324
• Log P: 3.0391378
• 摩尔折射率: 86.2937 cm^3
• 极化性: 32.08185 Å^3
• 极化表面积: 85.09 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: 3
• Log P: 2.73
• LOG S: -3.1
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 5