1-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]urea

• ChemBase编号: 622249
• 分子式: C11H15N7O3
• 平均质量: 293.2819
• 单一同位素质量: 293.12363738
• SMILES: n1nc(cn1C(C)C)NC(=O)NCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(Nc1nnn(c1)C(C)C)NCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C11H15N7O3/c1-6(2)18-5-8(16-17-18)14-10(20)12-3-7-4-13-11(21)15-9(7)19/h4-6H,3H2,1-2H3,(H2,12,14,20)(H2,13,15,19,21)
• InChIKey: SXHVPAJKZGUORN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]urea
• IUPAC传统名: 1-[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)methyl]-3-(1-isopropyl-1,2,3-triazol-4-yl)urea
• 别名: N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-N'-(1-isopropyl-1H-1,2,3-triazol-4-yl)urea

理论计算性质

JChem

• 质子供体: 4
• LogD (pH = 5.5): -0.70605403
• LogD (pH = 7.4): -0.708457
• Log P: -0.70602316
• 摩尔折射率: 85.0755 cm^3
• 极化性: 26.756195 Å^3
• 极化表面积: 130.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.64448
• 质子受体: 5

Provided by Chembridge

• 质子供体: 4
• Log P: -0.97
• LOG S: -1.82
• 极化表面积: 137.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5