4-{[(4-hydroxy-1-methylpiperidin-4-yl)methyl]amino}pyrimidine-5-carboxylic acid

• ChemBase编号: 482171
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: c1(c(ncnc1)NCC1(CCN(CC1)C)O)C(=O)O
• Canonical SMILES: CN1CCC(CC1)(O)CNc1ncncc1C(=O)O
• InChI: InChI=1S/C12H18N4O3/c1-16-4-2-12(19,3-5-16)7-14-10-9(11(17)18)6-13-8-15-10/h6,8,19H,2-5,7H2,1H3,(H,17,18)(H,13,14,15)
• InChIKey: MLTXGMAWCIBVTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4-hydroxy-1-methylpiperidin-4-yl)methyl]amino}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{[(4-hydroxy-1-methylpiperidin-4-yl)methyl]amino}pyrimidine-5-carboxylic acid
• 别名: 4-{[(4-hydroxy-1-methylpiperidin-4-yl)methyl]amino}pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.467558
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.3134732
• LogD (pH = 7.4): -3.0568285
• Log P: -3.053722
• 摩尔折射率: 72.1188 cm^3
• 极化性: 26.389456 Å^3
• 极化表面积: 98.58 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: 6
• 质子供体: 3
• Log P: 1.21
• LOG S: -1.1
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 4