N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 444729
• 分子式: C13H20N6O2
• 平均质量: 292.3369
• 单一同位素质量: 292.16477391
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)C1=C(C)NC(=O)NC1C
• InChI: InChI=1S/C13H20N6O2/c1-4-19-7-15-18-10(19)5-6-14-12(20)11-8(2)16-13(21)17-9(11)3/h7-8H,4-6H2,1-3H3,(H,14,20)(H2,16,17,21)
• InChIKey: RBQZNARFVMAJTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.667466
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9106125
• LogD (pH = 7.4): -1.9104542
• Log P: -1.9104501
• 摩尔折射率: 80.2264 cm^3
• 极化性: 29.100376 Å^3
• 极化表面积: 100.94 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: 4
• 质子供体: 3
• Log P: -0.76
• LOG S: -2.0
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 5