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

• ChemBase编号: 643869
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n1(nc(cc1C)C)CC(Nc1c2c(nc(cc2C)C)ncn1)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C17H22N6/c1-10-6-11(2)20-16-15(10)17(19-9-18-16)21-13(4)8-23-14(5)7-12(3)22-23/h6-7,9,13H,8H2,1-5H3,(H,18,19,20,21)
• InChIKey: DZDBDMPFZHVUKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.332275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.208193
• LogD (pH = 7.4): 2.22134
• Log P: 2.2215092
• 摩尔折射率: 105.5088 cm^3
• 极化性: 34.518707 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.43
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4