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

• ChemBase编号: 766266
• 分子式: C12H18N4O2
• 平均质量: 250.29692
• 单一同位素质量: 250.14297584
• SMILES: c1(=O)n(c(cc(n1)C)C)CC(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: Cc1cc(C)nc(=O)n1CC(=O)N[C@H]1CC[C@H]1N
• InChI: InChI=1S/C12H18N4O2/c1-7-5-8(2)16(12(18)14-7)6-11(17)15-10-4-3-9(10)13/h5,9-10H,3-4,6,13H2,1-2H3,(H,15,17)/t9-,10+/m1/s1
• InChIKey: GVAPDHIQTPZGCQ-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.26214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.296571
• LogD (pH = 7.4): -3.1592395
• Log P: -1.341518
• 摩尔折射率: 67.9058 cm^3
• 极化性: 25.835152 Å^3
• 极化表面积: 87.79 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: -1.96
• LOG S: -0.66
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 3