N-[(3R,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-methoxyacetamide

• ChemBase编号: 572758
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: n1c(N2C[C@@H]([C@H](C2)CCC)NC(=O)COC)cc(nc1N)OC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)COC)c1cc(OC)nc(n1)N
• InChI: InChI=1S/C15H25N5O3/c1-4-5-10-7-20(8-11(10)17-13(21)9-22-2)12-6-14(23-3)19-15(16)18-12/h6,10-11H,4-5,7-9H2,1-3H3,(H,17,21)(H2,16,18,19)/t10-,11-/m0/s1
• InChIKey: KBMRBXOVUOYPII-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-methoxyacetamide
• IUPAC传统名: N-[(3R,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-methoxyacetamide
• 别名: N-[(3R*,4S*)-1-(2-amino-6-methoxy-4-pyrimidinyl)-4-propyl-3-pyrrolidinyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.760087
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.10819593
• LogD (pH = 7.4): 1.08651
• Log P: 1.2032871
• 摩尔折射率: 88.9195 cm^3
• 极化性: 32.984623 Å^3
• 极化表面积: 102.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.26
• 极化表面积: 102.6 Å^2
• 可自由旋转的化学键: 7