2-(2-{4-[(dimethylamino)methyl]-4-hydroxypiperidin-1-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 330917
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(CC1)c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C18H23N5O3/c1-22(2)12-18(26)5-9-23(10-6-18)17-20-8-4-14(21-17)15-11-13(16(24)25)3-7-19-15/h3-4,7-8,11,26H,5-6,9-10,12H2,1-2H3,(H,24,25)
• InChIKey: CGYKKEMPESSPMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[(dimethylamino)methyl]-4-hydroxypiperidin-1-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{4-[(dimethylamino)methyl]-4-hydroxypiperidin-1-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{4-[(dimethylamino)methyl]-4-hydroxypiperidin-1-yl}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6472738
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.779855
• LogD (pH = 7.4): -1.7778693
• Log P: -1.776089
• 摩尔折射率: 98.2214 cm^3
• 极化性: 38.220367 Å^3
• 极化表面积: 102.68 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: 7
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.92
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 5