N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 617780
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCc1c(N2CCCCCCC2)nccc1)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C20H27N5O3/c1-24-19(27)16(14-23-20(24)28)12-17(26)22-13-15-8-7-9-21-18(15)25-10-5-3-2-4-6-11-25/h7-9,14H,2-6,10-13H2,1H3,(H,22,26)(H,23,28)
• InChIKey: MTDHPEZVTNFMOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.559233
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5558135
• LogD (pH = 7.4): 1.2290916
• Log P: 1.2538015
• 摩尔折射率: 106.7502 cm^3
• 极化性: 40.150375 Å^3
• 极化表面积: 94.64 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: 1.83
• LOG S: -3.57
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 5