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

• ChemBase编号: 457179
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N(Cc1ccncc1)CCCn1cncc1
• Canonical SMILES: O=C(c1cccn(c1=O)C)N(Cc1ccncc1)CCCn1ccnc1
• InChI: InChI=1S/C19H21N5O2/c1-22-10-2-4-17(18(22)25)19(26)24(14-16-5-7-20-8-6-16)12-3-11-23-13-9-21-15-23/h2,4-10,13,15H,3,11-12,14H2,1H3
• InChIKey: HRPLJEUQGLTEHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.70055926
• LogD (pH = 7.4): -0.12840684
• Log P: -0.058122084
• 摩尔折射率: 99.8935 cm^3
• 极化性: 37.3044 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -0.89
• LOG S: -1.01
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 7