N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 457494
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c(cc(nc1C)CCNC(=O)CC1CCN(CC1)C(C)C)O
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C17H28N4O2/c1-12(2)21-8-5-14(6-9-21)10-16(22)18-7-4-15-11-17(23)20-13(3)19-15/h11-12,14H,4-10H2,1-3H3,(H,18,22)(H,19,20,23)
• InChIKey: CMKFSDICAOICOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.28844973
• Log P: 1.6369815
• 摩尔折射率: 91.2043 cm^3
• 极化性: 35.018684 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.030926
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7870357

Provided by Chembridge

• Log P: -0.19
• LOG S: -2.69
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2