5-[(1-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 632162
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: n1c(nn(c1Cc1c(=O)[nH]c(=O)[nH]c1)CCCC)C1CC1
• Canonical SMILES: CCCCn1nc(nc1Cc1c[nH]c(=O)[nH]c1=O)C1CC1
• InChI: InChI=1S/C14H19N5O2/c1-2-3-6-19-11(16-12(18-19)9-4-5-9)7-10-8-15-14(21)17-13(10)20/h8-9H,2-7H2,1H3,(H2,15,17,20,21)
• InChIKey: OYDQCSIEZMLHPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[(2-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)methyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[(1-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.687032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4707402
• LogD (pH = 7.4): 1.4685962
• Log P: 1.4708143
• 摩尔折射率: 88.4225 cm^3
• 极化性: 28.97459 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.04
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 6