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

• ChemBase编号: 737179
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(nc(c(cn1)C(NC(=O)CC1CC1)C)C)N1CCCCCCC1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)N1CCCCCCC1)C)CC1CC1
• InChI: InChI=1S/C19H30N4O/c1-14(21-18(24)12-16-8-9-16)17-13-20-19(22-15(17)2)23-10-6-4-3-5-7-11-23/h13-14,16H,3-12H2,1-2H3,(H,21,24)
• InChIKey: FDHJTWMFRLSYCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.99

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.325839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0283258
• LogD (pH = 7.4): 3.036916
• Log P: 3.0370266
• 摩尔折射率: 97.3427 cm^3
• 极化性: 36.969578 Å^3
• 极化表面积: 58.12 Å^2