2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(dimethylamino)ethyl]-N-ethylacetamide

• ChemBase编号: 427433
• 分子式: C13H25N5O
• 平均质量: 267.3705
• 单一同位素质量: 267.20591045
• SMILES: c1(C(C(=O)N(CCN(C)C)CC)N)c([nH]nc1C)C
• Canonical SMILES: CCN(C(=O)C(c1c(C)n[nH]c1C)N)CCN(C)C
• InChI: InChI=1S/C13H25N5O/c1-6-18(8-7-17(4)5)13(19)12(14)11-9(2)15-16-10(11)3/h12H,6-8,14H2,1-5H3,(H,15,16)
• InChIKey: CYDANHCFDASGGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(dimethylamino)ethyl]-N-ethylacetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(dimethylamino)ethyl]-N-ethylacetamide
• 别名: 2-amino-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 14.927893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.2687826
• LogD (pH = 7.4): -1.9487791
• Log P: -0.56006867
• 摩尔折射率: 78.1732 cm^3
• 极化性: 29.650333 Å^3
• 极化表面积: 78.25 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: 0.22
• LOG S: -2.65
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 6