2-{[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]amino}-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 578500
• 分子式: C15H22N6O3
• 平均质量: 334.37358
• 单一同位素质量: 334.17533859
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNCCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNCCc1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C15H22N6O3/c1-4-21-10(3)13(9(2)20-21)18-12(22)8-16-6-5-11-7-17-15(24)19-14(11)23/h7,16H,4-6,8H2,1-3H3,(H,18,22)(H2,17,19,23,24)
• InChIKey: QOWARFOQQMVPOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]amino}-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-{[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]amino}-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
• 别名: 2-{[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]amino}-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.012226
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.806408
• LogD (pH = 7.4): -2.1006358
• Log P: -1.2386892
• 摩尔折射率: 101.0433 cm^3
• 极化性: 33.255615 Å^3
• 极化表面积: 117.15 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: 5
• 质子供体: 4
• Log P: -2.22
• LOG S: -1.05
• 极化表面积: 124.67 Å^2
• 可自由旋转的化学键: 7