4-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 726897
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(nc(nc(n1)CN1CC(O)COCC1)N)Nc1cc(ccc1)C
• Canonical SMILES: OC1COCCN(C1)Cc1nc(N)nc(n1)Nc1cccc(c1)C
• InChI: InChI=1S/C16H22N6O2/c1-11-3-2-4-12(7-11)18-16-20-14(19-15(17)21-16)9-22-5-6-24-10-13(23)8-22/h2-4,7,13,23H,5-6,8-10H2,1H3,(H3,17,18,19,20,21)
• InChIKey: MNUBLLBBCBXIBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-1,4-oxazepan-6-ol
• 别名: 4-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 12.786425
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.4288094
• LogD (pH = 7.4): 1.5462185
• Log P: 1.5479426
• 摩尔折射率: 93.7318 cm^3
• 极化性: 34.464336 Å^3
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.8
• LOG S: -1.28
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 4