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

• ChemBase编号: 759787
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(ncc(cn1)CN(Cc1cnccc1)C)N1CCCCC1
• Canonical SMILES: CN(Cc1cccnc1)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C17H23N5/c1-21(13-15-6-5-7-18-10-15)14-16-11-19-17(20-12-16)22-8-3-2-4-9-22/h5-7,10-12H,2-4,8-9,13-14H2,1H3
• InChIKey: PIDYBZNJWZAXEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(piperidin-1-yl)pyrimidin-5-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: methyl({[2-(piperidin-1-yl)pyrimidin-5-yl]methyl})(pyridin-3-ylmethyl)amine
• 别名: N-methyl-1-(2-piperidin-1-ylpyrimidin-5-yl)-N-(pyridin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4083934
• LogD (pH = 7.4): 1.9127251
• Log P: 2.135129
• 摩尔折射率: 90.2373 cm^3
• 极化性: 33.900745 Å^3
• 极化表面积: 45.15 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: 2.21
• LOG S: -0.95
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5