1-(2-{[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 372537
• 分子式: C14H18ClN5O
• 平均质量: 307.77862
• 单一同位素质量: 307.1199879
• SMILES: n1(nc(c(c1C)Cl)C)CCNc1nc(c(cn1)C(=O)C)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C14H18ClN5O/c1-8-12(11(4)21)7-17-14(18-8)16-5-6-20-10(3)13(15)9(2)19-20/h7H,5-6H2,1-4H3,(H,16,17,18)
• InChIKey: DGCVNMKYGFQWPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]amino}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-(2-{[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}-4-methylpyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 14.4387665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0523217
• LogD (pH = 7.4): 1.0548421
• Log P: 1.0548744
• 摩尔折射率: 95.3948 cm^3
• 极化性: 30.665625 Å^3
• 极化表面积: 72.7 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: 2.25
• LOG S: -3.71
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5