N-{2-[ethyl(3-methylphenyl)amino]ethyl}-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 452923
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCCN(c1cc(ccc1)C)CC
• Canonical SMILES: CCN(c1cccc(c1)C)CCNc1nccc(n1)c1cnn(c1)C
• InChI: InChI=1S/C19H24N6/c1-4-25(17-7-5-6-15(2)12-17)11-10-21-19-20-9-8-18(23-19)16-13-22-24(3)14-16/h5-9,12-14H,4,10-11H2,1-3H3,(H,20,21,23)
• InChIKey: XRFAAWCGCQEANW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-ethyl-N-(3-methylphenyl)-N'-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 15.101878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3667274
• LogD (pH = 7.4): 3.441195
• Log P: 3.4422295
• 摩尔折射率: 114.8371 cm^3
• 极化性: 39.091583 Å^3
• 极化表面积: 58.87 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: 3
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.17
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7