1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 679581
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(nc(nc(c1)CN)C)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1cc(CN)nc(n1)C)CC
• InChI: InChI=1S/C16H27N5O/c1-4-20(5-2)16(22)13-7-6-8-21(11-13)15-9-14(10-17)18-12(3)19-15/h9,13H,4-8,10-11,17H2,1-3H3
• InChIKey: KSXDFGIZGBFYBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5208044
• LogD (pH = 7.4): 0.16243428
• Log P: 1.2575067
• 摩尔折射率: 89.3807 cm^3
• 极化性: 33.700428 Å^3
• 极化表面积: 75.35 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: 1
• Log P: -0.21
• LOG S: -2.56
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5