[(3S,4S)-1-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 553728
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1c(N2C[C@H]([C@@H](C2)CO)CO)cc(nc1SCc1ccc(cc1)C)N
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)c1nc(SCc2ccc(cc2)C)nc(c1)N
• InChI: InChI=1S/C18H24N4O2S/c1-12-2-4-13(5-3-12)11-25-18-20-16(19)6-17(21-18)22-7-14(9-23)15(8-22)10-24/h2-6,14-15,23-24H,7-11H2,1H3,(H2,19,20,21)/t14-,15-/m0/s1
• InChIKey: WWNUSZURSHFEDG-GJZGRUSLSA-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-(hydroxymethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3S,4S)-1-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
• 别名: ((3S*,4S*)-1-{6-amino-2-[(4-methylbenzyl)thio]pyrimidin-4-yl}pyrrolidine-3,4-diyl)dimethanol

理论计算性质

JChem

• Acid pKa: 15.114583
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.62901944
• LogD (pH = 7.4): 1.9744183
• Log P: 2.3043876
• 摩尔折射率: 105.0302 cm^3
• 极化性: 38.650978 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.85
• LOG S: -3.41
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6