(3R)-1-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 626351
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: n1c(N2C[C@@H](CC2)O)cc(nc1SCc1c(C)cccc1)N
• Canonical SMILES: O[C@@H]1CCN(C1)c1nc(SCc2ccccc2C)nc(c1)N
• InChI: InChI=1S/C16H20N4OS/c1-11-4-2-3-5-12(11)10-22-16-18-14(17)8-15(19-16)20-7-6-13(21)9-20/h2-5,8,13,21H,6-7,9-10H2,1H3,(H2,17,18,19)/t13-/m1/s1
• InChIKey: MLAQCZWXVTXILQ-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.829904
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5507739
• LogD (pH = 7.4): 2.8965337
• Log P: 3.216988
• 摩尔折射率: 93.7451 cm^3
• 极化性: 34.342384 Å^3
• 极化表面积: 75.27 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: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.72
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4