5-({3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 613678
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(nc(on1)CN1CC(c2cc(nc(n2)C)N2CCCC2)CCC1)C(=O)N
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C18H25N7O2/c1-12-20-14(9-15(21-12)25-7-2-3-8-25)13-5-4-6-24(10-13)11-16-22-18(17(19)26)23-27-16/h9,13H,2-8,10-11H2,1H3,(H2,19,26)
• InChIKey: VIVFBVQHLWCSOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-({3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183402
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.69594073
• LogD (pH = 7.4): 1.6821616
• Log P: 1.7230963
• 摩尔折射率: 103.0886 cm^3
• 极化性: 37.46698 Å^3
• 极化表面积: 114.27 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: 7
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.24
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 5