[(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[2-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 477209
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(ncc(cn1)CN(CCc1ncccc1)C)C1CCCCC1
• Canonical SMILES: CN(Cc1cnc(nc1)C1CCCCC1)CCc1ccccn1
• InChI: InChI=1S/C19H26N4/c1-23(12-10-18-9-5-6-11-20-18)15-16-13-21-19(22-14-16)17-7-3-2-4-8-17/h5-6,9,11,13-14,17H,2-4,7-8,10,12,15H2,1H3
• InChIKey: OBYSBJYMSBRMDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8116305
• LogD (pH = 7.4): 2.5950816
• Log P: 3.304583
• 摩尔折射率: 93.7245 cm^3
• 极化性: 36.30637 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -1.19
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6