N-[(1S,2R)-2-aminocyclobutyl]-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 691606
• 分子式: C12H18N4O2
• 平均质量: 250.29692
• 单一同位素质量: 250.14297584
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: Cc1nc(C)[nH]c(=O)c1CC(=O)N[C@H]1CC[C@H]1N
• InChI: InChI=1S/C12H18N4O2/c1-6-8(12(18)15-7(2)14-6)5-11(17)16-10-4-3-9(10)13/h9-10H,3-5,13H2,1-2H3,(H,16,17)(H,14,15,18)/t9-,10+/m1/s1
• InChIKey: FUHWVTNCYSMIGA-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-aminocyclobutyl]-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(1S,2R)-2-aminocyclobutyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
• 别名: N-[(1S*,2R*)-2-aminocyclobutyl]-2-(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.926589
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.5873413
• LogD (pH = 7.4): -3.412164
• Log P: -2.2013783
• 摩尔折射率: 67.3424 cm^3
• 极化性: 25.835152 Å^3
• 极化表面积: 96.58 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: 3
• Log P: -1.46
• LOG S: -1.09
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 3