5-ethyl-2-methyl-N-[2-methyl-1-(pyridin-2-yl)propyl]pyrimidin-4-amine

• ChemBase编号: 776792
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1(nc(ncc1CC)C)NC(c1ncccc1)C(C)C
• Canonical SMILES: CCc1cnc(nc1NC(c1ccccn1)C(C)C)C
• InChI: InChI=1S/C16H22N4/c1-5-13-10-18-12(4)19-16(13)20-15(11(2)3)14-8-6-7-9-17-14/h6-11,15H,5H2,1-4H3,(H,18,19,20)
• InChIKey: QTILIVVFKRHIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-N-[2-methyl-1-(pyridin-2-yl)propyl]pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-2-methyl-N-[2-methyl-1-(pyridin-2-yl)propyl]pyrimidin-4-amine
• 别名: 5-ethyl-2-methyl-N-(2-methyl-1-pyridin-2-ylpropyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.486265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0165806
• LogD (pH = 7.4): 3.6858747
• Log P: 3.7075465
• 摩尔折射率: 82.9192 cm^3
• 极化性: 31.109154 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -2.62
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5