N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 467024
• 分子式: C15H22N6O4
• 平均质量: 350.37298
• 单一同位素质量: 350.17025321
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(c1n(cnn1)CCCOC)C)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C15H22N6O4/c1-10(13-18-16-9-21(13)6-5-7-25-4)17-14(23)11-8-12(22)20(3)15(24)19(11)2/h8-10H,5-7H2,1-4H3,(H,17,23)
• InChIKey: IXWVSRDVOJWKBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.86483
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.839548
• LogD (pH = 7.4): -1.8394393
• Log P: -1.8394365
• 摩尔折射率: 92.197 cm^3
• 极化性: 33.628296 Å^3
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.44
• 极化表面积: 113.04 Å^2
• 可自由旋转的化学键: 7