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

• ChemBase编号: 702532
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCCc1c([nH]nc1C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H22N6/c1-10-8-11(2)21-17-15(10)16(19-9-20-17)18-7-5-6-14-12(3)22-23-13(14)4/h8-9H,5-7H2,1-4H3,(H,22,23)(H,18,19,20,21)
• InChIKey: JVQASCLVYPDSJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.40962
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.322395
• LogD (pH = 7.4): 2.3370514
• Log P: 2.3372405
• 摩尔折射率: 95.7536 cm^3
• 极化性: 34.521286 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 2.66
• LOG S: -3.73
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5