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

• ChemBase编号: 711648
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCC(CC1)OCCN(C)C
• Canonical SMILES: CN(CCOC1CCN(CC1)c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C19H25N5O3/c1-23(2)11-12-27-15-5-9-24(10-6-15)19-21-8-4-16(22-19)17-13-14(18(25)26)3-7-20-17/h3-4,7-8,13,15H,5-6,9-12H2,1-2H3,(H,25,26)
• InChIKey: DEDYLURRWCNODK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6473014
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.0597029
• LogD (pH = 7.4): -1.0666573
• Log P: -1.0565324
• 摩尔折射率: 103.083 cm^3
• 极化性: 40.131554 Å^3
• 极化表面积: 91.68 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: 1
• Log P: 1.14
• LOG S: -2.88
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 7