[(2-tert-butylpyrimidin-5-yl)methyl](methyl)[1-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 714961
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c1(ncc(CN(C(c2ccncc2)C)C)cn1)C(C)(C)C
• Canonical SMILES: CC(c1ccncc1)N(Cc1cnc(nc1)C(C)(C)C)C
• InChI: InChI=1S/C17H24N4/c1-13(15-6-8-18-9-7-15)21(5)12-14-10-19-16(20-11-14)17(2,3)4/h6-11,13H,12H2,1-5H3
• InChIKey: YKSPRLUMIUXGPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-tert-butylpyrimidin-5-yl)methyl](methyl)[1-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: [(2-tert-butylpyrimidin-5-yl)methyl](methyl)[1-(pyridin-4-yl)ethyl]amine
• 别名: N-[(2-tert-butylpyrimidin-5-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1559674
• LogD (pH = 7.4): 2.8032377
• Log P: 3.1648176
• 摩尔折射率: 86.4663 cm^3
• 极化性: 33.426006 Å^3
• 极化表面积: 41.91 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: 0
• Log P: 1.66
• LOG S: -0.38
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5