N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 329112
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NCc1c(N2CCCCCCC2)nccc1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C21H29N5O2/c1-15-18(21(28)25-16(2)24-15)13-19(27)23-14-17-9-8-10-22-20(17)26-11-6-4-3-5-7-12-26/h8-10H,3-7,11-14H2,1-2H3,(H,23,27)(H,24,25,28)
• InChIKey: UCKNRRAHKXFOPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
• 别名: N-[(2-azocan-1-ylpyridin-3-yl)methyl]-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.217591
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8803402
• LogD (pH = 7.4): 1.5481806
• Log P: 1.5784051
• 摩尔折射率: 111.053 cm^3
• 极化性: 41.48215 Å^3
• 极化表面积: 86.69 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: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.63
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5