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

• ChemBase编号: 314156
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(nc(nc(n1)CN1C[C@H]([C@@](CC1)(O)CC)O)N)Nc1cc(ccc1)C
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)Cc1nc(N)nc(n1)Nc1cccc(c1)C
• InChI: InChI=1S/C18H26N6O2/c1-3-18(26)7-8-24(10-14(18)25)11-15-21-16(19)23-17(22-15)20-13-6-4-5-12(2)9-13/h4-6,9,14,25-26H,3,7-8,10-11H2,1-2H3,(H3,19,20,21,22,23)/t14-,18-/m1/s1
• InChIKey: KRGMCFKSNJZICQ-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.707808
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 1.4550836
• LogD (pH = 7.4): 1.7515206
• Log P: 1.7569791
• 摩尔折射率: 102.6784 cm^3
• 极化性: 38.065983 Å^3
• 极化表面积: 120.42 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: 6
• 质子供体: 4
• Log P: 0.55
• LOG S: -1.27
• 极化表面积: 120.42 Å^2
• 可自由旋转的化学键: 5