N-[2-(dimethylamino)pentyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 836782
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC(N(C)C)CCC
• Canonical SMILES: CCCC(N(C)C)CNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C16H25N5/c1-6-7-13(21(4)5)9-17-15-14-11(2)8-12(3)20-16(14)19-10-18-15/h8,10,13H,6-7,9H2,1-5H3,(H,17,18,19,20)
• InChIKey: MYPCAUIBWBAREG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)pentyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)pentyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N~1~-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-N~2~,N~2~-dimethylpentane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 18.091208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6529602
• LogD (pH = 7.4): 0.82249266
• Log P: 2.6467326
• 摩尔折射率: 89.9193 cm^3
• 极化性: 33.578686 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.29
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6