2-[2-({2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 492182
• 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)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H23N5O3/c24-12-13-2-1-8-23(11-13)9-7-21-18-20-6-4-15(22-18)16-10-14(17(25)26)3-5-19-16/h3-6,10,13,24H,1-2,7-9,11-12H2,(H,25,26)(H,20,21,22)
• InChIKey: XKABPOXJWILYNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-({2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-[2-({2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}amino)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5944858
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.833714
• LogD (pH = 7.4): -1.8581995
• Log P: -1.831497
• 摩尔折射率: 98.8162 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: 0.83
• LOG S: -2.52
• 极化表面积: 111.47 Å^2
• 可自由旋转的化学键: 7