N-({1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)acetamide

• ChemBase编号: 317058
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: n1c(cc(nc1C)CN1CC=C(CNC(=O)C)CC1)O
• Canonical SMILES: CC(=O)NCC1=CCN(CC1)Cc1cc(O)nc(n1)C
• InChI: InChI=1S/C14H20N4O2/c1-10-16-13(7-14(20)17-10)9-18-5-3-12(4-6-18)8-15-11(2)19/h3,7H,4-6,8-9H2,1-2H3,(H,15,19)(H,16,17,20)
• InChIKey: KZOZNMUNBHBGIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl}methyl)acetamide
• 别名: N-({1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.95946
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3195826
• LogD (pH = 7.4): 0.35849354
• Log P: 0.37990403
• 摩尔折射率: 77.9242 cm^3
• 极化性: 29.259356 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.33
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4