1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(propan-2-yloxy)ethan-1-one

• ChemBase编号: 738743
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(nc(nc(c1)C1CN(C(=O)COC(C)C)CCC1)C)N1CCCC1
• Canonical SMILES: CC(OCC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)25-13-19(24)23-10-6-7-16(12-23)17-11-18(21-15(3)20-17)22-8-4-5-9-22/h11,14,16H,4-10,12-13H2,1-3H3
• InChIKey: OPHKEZUKRREOBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(propan-2-yloxy)ethan-1-one
• IUPAC传统名: 2-isopropoxy-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-[1-(isopropoxyacetyl)-3-piperidinyl]-2-methyl-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 19.805656
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9736564
• LogD (pH = 7.4): 2.3649948
• Log P: 2.373214
• 摩尔折射率: 99.6856 cm^3
• 极化性: 37.66971 Å^3
• 极化表面积: 58.56 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: 1.74
• LOG S: -3.21
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5