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

• ChemBase编号: 818658
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1c(N2C[C@@H]([C@H](C2)O)N(C)C)cc(nc1SCc1c(C)cccc1)N
• Canonical SMILES: Nc1nc(SCc2ccccc2C)nc(c1)N1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C18H25N5OS/c1-12-6-4-5-7-13(12)11-25-18-20-16(19)8-17(21-18)23-9-14(22(2)3)15(24)10-23/h4-8,14-15,24H,9-11H2,1-3H3,(H2,19,20,21)/t14-,15-/m0/s1
• InChIKey: NJCQPHQLERUCDZ-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.169205
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1558743
• LogD (pH = 7.4): 1.8683015
• Log P: 3.2354398
• 摩尔折射率: 106.569 cm^3
• 极化性: 39.551865 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: 2.1
• LOG S: -2.61
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5