[(3R,4R)-4-[(dimethylamino)methyl]-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 745545
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN(C)C)c(c(nc(n1)C)C)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)c1nc(C)nc(c1CC)C
• InChI: InChI=1S/C16H28N4O/c1-6-15-11(2)17-12(3)18-16(15)20-8-13(7-19(4)5)14(9-20)10-21/h13-14,21H,6-10H2,1-5H3/t13-,14-/m1/s1
• InChIKey: BMXWLVHCBADEQL-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.046413
• LogD (pH = 7.4): -0.38473636
• Log P: 1.611442
• 摩尔折射率: 88.1933 cm^3
• 极化性: 32.95661 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 0.71
• LOG S: -0.93
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5