4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[2-(dimethylamino)ethyl]pyrimidin-2-amine

• ChemBase编号: 542012
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCN(C)C
• Canonical SMILES: CN(CCNc1nccc(n1)c1cn(nc1C)C)C
• InChI: InChI=1S/C13H20N6/c1-10-11(9-19(4)17-10)12-5-6-14-13(16-12)15-7-8-18(2)3/h5-6,9H,7-8H2,1-4H3,(H,14,15,16)
• InChIKey: OQLAOXMUXDGMEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[2-(dimethylamino)ethyl]pyrimidin-2-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N'-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-N,N-dimethylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 15.113975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1724224
• LogD (pH = 7.4): -0.45066905
• Log P: 0.81225
• 摩尔折射率: 89.1403 cm^3
• 极化性: 29.863848 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 1.09
• LOG S: -1.02
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5