N-ethyl-5-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}pyrimidin-2-amine

• ChemBase编号: 689850
• 分子式: C17H31N5
• 平均质量: 305.46154
• 单一同位素质量: 305.25794602
• SMILES: N1C(CC(N(Cc2cnc(nc2)NCC)C)CC1(C)C)(C)C
• Canonical SMILES: CCNc1ncc(cn1)CN(C1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C17H31N5/c1-7-18-15-19-10-13(11-20-15)12-22(6)14-8-16(2,3)21-17(4,5)9-14/h10-11,14,21H,7-9,12H2,1-6H3,(H,18,19,20)
• InChIKey: IZZJOOPBVCGDOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}pyrimidin-2-amine
• 别名: N-ethyl-5-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.007004
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.50877
• LogD (pH = 7.4): -1.6438085
• Log P: 1.537566
• 摩尔折射率: 94.4238 cm^3
• 极化性: 35.94905 Å^3
• 极化表面积: 53.08 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: 2.78
• LOG S: -2.79
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5