5-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 832979
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(N)CCCC1)C
• Canonical SMILES: NC1CCCCN(C1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C13H20N4O3/c1-16-12(19)9(7-15-13(16)20)6-11(18)17-5-3-2-4-10(14)8-17/h7,10H,2-6,8,14H2,1H3,(H,15,20)
• InChIKey: WJGFAJBXIKHAAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.588199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3377433
• LogD (pH = 7.4): -3.3374937
• Log P: -1.5627494
• 摩尔折射率: 72.8671 cm^3
• 极化性: 28.192673 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.45
• 极化表面积: 101.19 Å^2
• 可自由旋转的化学键: 2