4-[(2-hydroxypropyl)amino]-N-[2-(1H-imidazol-4-yl)ethyl]pyridine-2-carboxamide

• ChemBase编号: 756978
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: n1c(c[nH]c1)CCNC(=O)c1cc(NCC(O)C)ccn1
• Canonical SMILES: CC(CNc1cc(ncc1)C(=O)NCCc1c[nH]cn1)O
• InChI: InChI=1S/C14H19N5O2/c1-10(20)7-18-11-2-4-16-13(6-11)14(21)17-5-3-12-8-15-9-19-12/h2,4,6,8-10,20H,3,5,7H2,1H3,(H,15,19)(H,16,18)(H,17,21)
• InChIKey: XLDHIIYFQIKRBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxypropyl)amino]-N-[2-(1H-imidazol-4-yl)ethyl]pyridine-2-carboxamide
• IUPAC传统名: 4-[(2-hydroxypropyl)amino]-N-[2-(1H-imidazol-4-yl)ethyl]pyridine-2-carboxamide
• 别名: 4-[(2-hydroxypropyl)amino]-N-[2-(1H-imidazol-4-yl)ethyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.085488
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.5284402
• LogD (pH = 7.4): -0.7136439
• Log P: -0.6605211
• 摩尔折射率: 80.1537 cm^3
• 极化性: 29.674692 Å^3
• 极化表面积: 102.93 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: 4
• 质子供体: 4
• Log P: -0.3
• LOG S: -2.36
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 7