2-[2-({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 770043
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H23N5O3/c24-12-14-3-1-2-9-23(14)10-8-21-18-20-7-5-15(22-18)16-11-13(17(25)26)4-6-19-16/h4-7,11,14,24H,1-3,8-10,12H2,(H,25,26)(H,20,21,22)
• InChIKey: ZQUBXBUROKAPTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-[2-({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5942383
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.4336549
• LogD (pH = 7.4): -1.4606999
• Log P: -1.4315169
• 摩尔折射率: 98.4772 cm^3
• 极化性: 38.220726 Å^3
• 极化表面积: 111.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.73
• LOG S: -3.28
• 极化表面积: 111.47 Å^2
• 可自由旋转的化学键: 7