3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1,3-diazinane-2,4-dione

• ChemBase编号: 485862
• 分子式: C11H16N4O2
• 平均质量: 236.27034
• 单一同位素质量: 236.12732577
• SMILES: N1(C(=O)NCCC1=O)CCCn1c(ncc1)C
• Canonical SMILES: O=C1CCNC(=O)N1CCCn1ccnc1C
• InChI: InChI=1S/C11H16N4O2/c1-9-12-5-8-14(9)6-2-7-15-10(16)3-4-13-11(15)17/h5,8H,2-4,6-7H2,1H3,(H,13,17)
• InChIKey: AXXOKULEVVSABE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-[3-(2-methylimidazol-1-yl)propyl]-1,3-diazinane-2,4-dione
• 别名: 3-[3-(2-methyl-1H-imidazol-1-yl)propyl]dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 13.541946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9124594
• LogD (pH = 7.4): -1.1445535
• Log P: -0.8995803
• 摩尔折射率: 61.8888 cm^3
• 极化性: 23.545834 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.91
• LOG S: -0.6
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4