(2S)-2-amino-N-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]propanamide hydrochloride

• ChemBase编号: 122377
• 分子式: C10H17ClN4O3
• 平均质量: 276.71998
• 单一同位素质量: 276.0989181
• SMILES: c1(=O)n(c(=O)cc(n1C)CNC(=O)[C@@H](N)C)C.Cl
• Canonical SMILES: C[C@@H](C(=O)NCc1cc(=O)n(c(=O)n1C)C)N.Cl
• InChI: InChI=1S/C10H16N4O3.ClH/c1-6(11)9(16)12-5-7-4-8(15)14(3)10(17)13(7)2;/h4,6H,5,11H2,1-3H3,(H,12,16);1H/t6-;/m0./s1
• InChIKey: DHOVJOWJCJKXOB-RGMNGODLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]propanamide hydrochloride
• IUPAC传统名: (2S)-2-amino-N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]propanamide hydrochloride
• 别名: (S)-2-amino-N-((1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)propanamide hydrochloride

登记号

• PubChem SID: 162216730
• PubChem CID: 51051861

理论计算性质

• Acid pKa: 14.06605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.550284
• LogD (pH = 7.4): -2.9228573
• Log P: -1.8961769
• 摩尔折射率: 62.0804 cm^3
• 极化性: 23.421879 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds