(3S,4S)-4-(dimethylamino)-1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)pyrrolidin-3-ol

• ChemBase编号: 412467
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n2c(nc1c1ccccc1)nccc2)CN1C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)Cc1c(nc2n1cccn2)c1ccccc1)C
• InChI: InChI=1S/C19H23N5O/c1-22(2)15-11-23(13-17(15)25)12-16-18(14-7-4-3-5-8-14)21-19-20-9-6-10-24(16)19/h3-10,15,17,25H,11-13H2,1-2H3/t15-,17-/m0/s1
• InChIKey: SCXYUWBSTFQNMI-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-[(2-phenylimidazo[1,2-a]pyrimidin-3-yl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.185953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3260002
• LogD (pH = 7.4): -0.69295657
• Log P: 0.9783202
• 摩尔折射率: 99.6568 cm^3
• 极化性: 39.213818 Å^3
• 极化表面积: 56.9 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.11
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 4