methyl({[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 318901
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(ncc(cn1)CN(Cc1cc(no1)c1cnccc1)C)N1CCCCC1
• Canonical SMILES: CN(Cc1onc(c1)c1cccnc1)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C20H24N6O/c1-25(15-18-10-19(24-27-18)17-6-5-7-21-13-17)14-16-11-22-20(23-12-16)26-8-3-2-4-9-26/h5-7,10-13H,2-4,8-9,14-15H2,1H3
• InChIKey: IMEBSKBHFPTJMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-[2-(1-piperidinyl)-5-pyrimidinyl]-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8657193
• LogD (pH = 7.4): 2.2876704
• Log P: 2.4527512
• 摩尔折射率: 106.321 cm^3
• 极化性: 40.839108 Å^3
• 极化表面积: 71.18 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: 6
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.45
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 6