(3S,4S)-1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 403152
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(N2C[C@@H]([C@H](C2)O)N2CCCC2)nc(nc(c1C)CC)N
• Canonical SMILES: CCc1nc(N)nc(c1C)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C15H25N5O/c1-3-11-10(2)14(18-15(16)17-11)20-8-12(13(21)9-20)19-6-4-5-7-19/h12-13,21H,3-9H2,1-2H3,(H2,16,17,18)/t12-,13-/m0/s1
• InChIKey: ZKWXEUZOCPRTNM-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.1680765
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9809937
• LogD (pH = 7.4): 0.051615342
• Log P: 1.6297735
• 摩尔折射率: 85.5942 cm^3
• 极化性: 31.610949 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -1.15
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3