N-[3-(1H-imidazol-1-yl)propyl]-6-oxo-N-(pyridin-4-ylmethyl)-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 361374
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(C(=O)N(Cc2ccncc2)CCCn2cncc2)[nH]c(=O)ccc1
• Canonical SMILES: O=c1cccc([nH]1)C(=O)N(Cc1ccncc1)CCCn1ccnc1
• InChI: InChI=1S/C18H19N5O2/c24-17-4-1-3-16(21-17)18(25)23(13-15-5-7-19-8-6-15)11-2-10-22-12-9-20-14-22/h1,3-9,12,14H,2,10-11,13H2,(H,21,24)
• InChIKey: IVVAEXHQIRJSAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-6-oxo-N-(pyridin-4-ylmethyl)-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-6-oxo-N-(pyridin-4-ylmethyl)-1H-pyridine-2-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-6-oxo-N-(pyridin-4-ylmethyl)-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.568153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88388497
• LogD (pH = 7.4): -0.31430668
• Log P: -0.24141474
• 摩尔折射率: 96.2278 cm^3
• 极化性: 35.466274 Å^3
• 极化表面积: 80.12 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: 1
• Log P: -0.61
• LOG S: -1.15
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 7