5-ethyl-N-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 662984
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(c(n(nc1C)C)C)CN(c1ncc(cn1)CC)C
• Canonical SMILES: CCc1cnc(nc1)N(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C14H21N5/c1-6-12-7-15-14(16-8-12)18(4)9-13-10(2)17-19(5)11(13)3/h7-8H,6,9H2,1-5H3
• InChIKey: ANTIVMBYKACFJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-methyl-N-[(trimethylpyrazol-4-yl)methyl]pyrimidin-2-amine
• 别名: 5-ethyl-N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.274456
• LogD (pH = 7.4): 2.2777777
• Log P: 2.27782
• 摩尔折射率: 89.9963 cm^3
• 极化性: 28.64924 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.41
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4