3-[5-(morpholin-4-ylmethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl]propanoic acid

• ChemBase编号: 115951
• 分子式: C12H17N3O5
• 平均质量: 283.28048
• 单一同位素质量: 283.11682066
• SMILES: [nH]1c(=O)n(cc(c1=O)CN1CCOCC1)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1cc(CN2CCOCC2)c(=O)[nH]c1=O
• InChI: InChI=1S/C12H17N3O5/c16-10(17)1-2-15-8-9(11(18)13-12(15)19)7-14-3-5-20-6-4-14/h8H,1-7H2,(H,16,17)(H,13,18,19)
• InChIKey: RPZLAGMJSAKBJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(morpholin-4-ylmethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl]propanoic acid
• IUPAC传统名: 3-[5-(morpholin-4-ylmethyl)-2,4-dioxo-3H-pyrimidin-1-yl]propanoic acid
• 别名: 3-[5-(morpholin-4-ylmethyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]propanoic acid hydrocloride

登记号

• PubChem SID: 162106992
• PubChem CID: 52903632

理论计算性质

• Acid pKa: 3.7590022
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7664552
• LogD (pH = 7.4): -4.49672
• Log P: -3.752421
• 摩尔折射率: 68.5831 cm^3
• 极化性: 26.45832 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -1.809

产品相关信息

• 纯度: 95%
• 成盐信息: HCl