(3S,4S)-1-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-4-(dimethylamino)piperidin-3-ol

• ChemBase编号: 560125
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n1c(N2C[C@@H]([C@H](CC2)N(C)C)O)cc(nc1SCc1ccc(cc1)C)N
• Canonical SMILES: CN([C@H]1CCN(C[C@@H]1O)c1cc(N)nc(n1)SCc1ccc(cc1)C)C
• InChI: InChI=1S/C19H27N5OS/c1-13-4-6-14(7-5-13)12-26-19-21-17(20)10-18(22-19)24-9-8-15(23(2)3)16(25)11-24/h4-7,10,15-16,25H,8-9,11-12H2,1-3H3,(H2,20,21,22)/t15-,16-/m0/s1
• InChIKey: WAHUZWAJEVMDPF-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-4-(dimethylamino)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-4-(dimethylamino)piperidin-3-ol
• 别名: (3S*,4S*)-1-{6-amino-2-[(4-methylbenzyl)thio]pyrimidin-4-yl}-4-(dimethylamino)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.20857
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6754215
• LogD (pH = 7.4): 1.135108
• Log P: 3.2953997
• 摩尔折射率: 111.4344 cm^3
• 极化性: 41.39327 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.74
• LOG S: -3.25
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5