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

• ChemBase编号: 639304
• 分子式: C12H15N5O
• 平均质量: 245.2804
• 单一同位素质量: 245.12766013
• SMILES: n1c(c[nH]c1)CCNC(=O)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C12H15N5O/c1-13-11-6-9(2-4-15-11)12(18)16-5-3-10-7-14-8-17-10/h2,4,6-8H,3,5H2,1H3,(H,13,15)(H,14,17)(H,16,18)
• InChIKey: PCPMCTONLUUJLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.077213
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0648445
• LogD (pH = 7.4): -0.23179659
• Log P: -0.17838687
• 摩尔折射率: 70.1281 cm^3
• 极化性: 25.354858 Å^3
• 极化表面积: 82.7 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: 3
• 质子供体: 3
• Log P: -0.07
• LOG S: -2.24
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5