1-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 357337
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: c1(=O)[nH]c(=O)ccn1Cc1nc(no1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C14H19N5O3/c1-18-5-2-10(3-6-18)8-11-15-13(22-17-11)9-19-7-4-12(20)16-14(19)21/h4,7,10H,2-3,5-6,8-9H2,1H3,(H,16,20,21)
• InChIKey: NUGAVNNVYHENLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3H-pyrimidine-2,4-dione
• 别名: 1-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.79912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.674555
• LogD (pH = 7.4): -0.96657914
• Log P: 0.19217479
• 摩尔折射率: 80.3475 cm^3
• 极化性: 29.80389 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.33
• 极化表面积: 97.02 Å^2
• 可自由旋转的化学键: 4