N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 446377
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: n1(nc(c(c1C)CC)C)CCNc1c2c(nc(cc2C)C)ncn1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C18H24N6/c1-6-15-13(4)23-24(14(15)5)8-7-19-17-16-11(2)9-12(3)22-18(16)21-10-20-17/h9-10H,6-8H2,1-5H3,(H,19,20,21,22)
• InChIKey: RVYYEXZYKITDLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.95526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.749555
• LogD (pH = 7.4): 2.7627542
• Log P: 2.7629244
• 摩尔折射率: 110.7322 cm^3
• 极化性: 36.282455 Å^3
• 极化表面积: 68.52 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: 2.94
• LOG S: -4.08
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5