6-amino-1-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 120951
• 分子式: C10H10N4O2
• 平均质量: 218.212
• 单一同位素质量: 218.08037558
• SMILES: n1(c(=O)[nH]c(=O)cc1N)Cc1ccncc1
• Canonical SMILES: O=c1cc(N)n(c(=O)[nH]1)Cc1ccncc1
• InChI: InChI=1S/C10H10N4O2/c11-8-5-9(15)13-10(16)14(8)6-7-1-3-12-4-2-7/h1-5H,6,11H2,(H,13,15,16)
• InChIKey: BCQLLAQLHGKDGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-amino-1-(pyridin-4-ylmethyl)-3H-pyrimidine-2,4-dione
• 别名: 6-amino-1-(pyridin-4-ylmethyl)pyrimidine-2,4(1H,3H)-dione

登记号

• PubChem SID: 162215304
• PubChem CID: 1526623

理论计算性质

• Acid pKa: 9.659992
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7371137
• LogD (pH = 7.4): -0.63000405
• Log P: -0.6260136
• 摩尔折射率: 66.2577 cm^3
• 极化性: 21.272417 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true