N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 793576
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1c(nc(cc1N)O)CCNC(=O)CC1CCN(CC1)C(C)C
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCCc1nc(N)cc(n1)O
• InChI: InChI=1S/C16H27N5O2/c1-11(2)21-7-4-12(5-8-21)9-15(22)18-6-3-14-19-13(17)10-16(23)20-14/h10-12H,3-9H2,1-2H3,(H,18,22)(H3,17,19,20,23)
• InChIKey: FOOWYTOZUOVAKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(1-isopropylpiperidin-4-yl)acetamide
• 别名: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-2-(1-isopropyl-4-piperidinyl)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.091303
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.142557
• LogD (pH = 7.4): -0.6438412
• Log P: 1.2819158
• 摩尔折射率: 91.6267 cm^3
• 极化性: 34.401207 Å^3
• 极化表面积: 104.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: 0.07
• LOG S: -2.91
• 极化表面积: 104.37 Å^2