N-(2-{[2-(dimethylamino)ethyl]carbamoyl}phenyl)pyridine-3-carboxamide hydrochloride

• ChemBase编号: 122743
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(c(NC(=O)c2cnccc2)cccc1)C(=O)NCCN(C)C.Cl
• Canonical SMILES: CN(CCNC(=O)c1ccccc1NC(=O)c1cccnc1)C.Cl
• InChI: InChI=1S/C17H20N4O2.ClH/c1-21(2)11-10-19-17(23)14-7-3-4-8-15(14)20-16(22)13-6-5-9-18-12-13;/h3-9,12H,10-11H2,1-2H3,(H,19,23)(H,20,22);1H
• InChIKey: IPDLLIXXYPJMGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(dimethylamino)ethyl]carbamoyl}phenyl)pyridine-3-carboxamide hydrochloride
• IUPAC传统名: N-(2-{[2-(dimethylamino)ethyl]carbamoyl}phenyl)pyridine-3-carboxamide hydrochloride
• 别名: N-(2-((2-(dimethylamino)ethyl)carbamoyl)phenyl)nicotinamide hydrochloride

登记号

• PubChem SID: 162217096
• PubChem CID: 45371298

理论计算性质

• Acid pKa: 10.057507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3011222
• LogD (pH = 7.4): 0.45047852
• Log P: 1.4337739
• 摩尔折射率: 91.4288 cm^3
• 极化性: 33.76528 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl