2-amino-N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}acetamide

• ChemBase编号: 687029
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(nc(c(cn1)C(NC(=O)CN)C)C)N1CCCCCCC1
• Canonical SMILES: NCC(=O)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C16H27N5O/c1-12(19-15(22)10-17)14-11-18-16(20-13(14)2)21-8-6-4-3-5-7-9-21/h11-12H,3-10,17H2,1-2H3,(H,19,22)
• InChIKey: BRGCWNXWUWKBIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}acetamide
• IUPAC传统名: 2-amino-N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}acetamide
• 别名: 2-amino-N-[1-(2-azocan-1-yl-4-methylpyrimidin-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.961483
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3568048
• LogD (pH = 7.4): 0.33502594
• Log P: 1.1444992
• 摩尔折射率: 88.7281 cm^3
• 极化性: 33.702595 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 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: -2.99
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4