N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 314312
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(nc(cc1N)O)CCNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: Nc1nc(CCNC(=O)c2ccc(cc2)CN2CCCCC2)nc(c1)O
• InChI: InChI=1S/C19H25N5O2/c20-16-12-18(25)23-17(22-16)8-9-21-19(26)15-6-4-14(5-7-15)13-24-10-2-1-3-11-24/h4-7,12H,1-3,8-11,13H2,(H,21,26)(H3,20,22,23,25)
• InChIKey: LWIGNIATSBQGCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.079702
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.87169075
• LogD (pH = 7.4): 0.8043515
• Log P: 2.3628664
• 摩尔折射率: 103.5131 cm^3
• 极化性: 38.23778 Å^3
• 极化表面积: 104.37 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: 5
• 质子供体: 3
• Log P: 0.77
• LOG S: -2.45
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 6