4-hydroxy-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase编号: 645177
• 分子式: C12H18N4O4
• 平均质量: 282.29572
• 单一同位素质量: 282.13280508
• SMILES: c1(N2CCC(C(=O)O)(CC2)O)cc(ncn1)NCCO
• Canonical SMILES: OCCNc1ncnc(c1)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C12H18N4O4/c17-6-3-13-9-7-10(15-8-14-9)16-4-1-12(20,2-5-16)11(18)19/h7-8,17,20H,1-6H2,(H,18,19)(H,13,14,15)
• InChIKey: UDGISZSWAGIZQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1612346
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -3.0600836
• LogD (pH = 7.4): -3.5212312
• Log P: -3.049358
• 摩尔折射率: 74.1127 cm^3
• 极化性: 26.719433 Å^3
• 极化表面积: 118.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.57
• LOG S: -0.38
• 极化表面积: 118.81 Å^2
• 可自由旋转的化学键: 5