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

• ChemBase编号: 543793
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1(nc(nc(n1)CN1C[C@H]([C@@H](CC1)N)O)N)Nc1cc(ccc1)C
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)Cc1nc(Nc2cccc(c2)C)nc(n1)N
• InChI: InChI=1S/C16H23N7O/c1-10-3-2-4-11(7-10)19-16-21-14(20-15(18)22-16)9-23-6-5-12(17)13(24)8-23/h2-4,7,12-13,24H,5-6,8-9,17H2,1H3,(H3,18,19,20,21,22)/t12-,13-/m1/s1
• InChIKey: GDGAKECTNNLZQC-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.792795
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -2.2189112
• LogD (pH = 7.4): -1.3432603
• Log P: 1.0017852
• 摩尔折射率: 95.1737 cm^3
• 极化性: 35.28158 Å^3
• 极化表面积: 126.21 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: 4
• Log P: -0.44
• LOG S: -0.22
• 极化表面积: 126.21 Å^2
• 可自由旋转的化学键: 4