N2-tert-butyl-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N4-(2-methylphenyl)-1,3,5-triazine-2,4-diamine

• ChemBase编号: 444409
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: c1(nc(nc(n1)NC(C)(C)C)Nc1c(C)cccc1)N1[C@H]2C[C@H](NC2)C1
• Canonical SMILES: Cc1ccccc1Nc1nc(nc(n1)NC(C)(C)C)N1C[C@@H]2C[C@H]1CN2
• InChI: InChI=1S/C19H27N7/c1-12-7-5-6-8-15(12)21-16-22-17(25-19(2,3)4)24-18(23-16)26-11-13-9-14(26)10-20-13/h5-8,13-14,20H,9-11H2,1-4H3,(H2,21,22,23,24,25)/t13-,14-/m0/s1
• InChIKey: IDCDMFSGFJEZAY-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N2-tert-butyl-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N4-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
• IUPAC传统名: N2-tert-butyl-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N4-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
• 别名: N-(tert-butyl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-yl]-N'-(2-methylphenyl)-1,3,5-triazine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 13.268996
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.08676105
• LogD (pH = 7.4): 1.8360983
• Log P: 3.9522595
• 摩尔折射率: 107.3072 cm^3
• 极化性: 39.059284 Å^3
• 极化表面积: 78.0 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: 3.82
• LOG S: -4.03
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5