2-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 758948
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: n1c(c2c(nc1C)nccc2)NCCc1nc(c2ccccc2)ccn1
• Canonical SMILES: Cc1nc(NCCc2nccc(n2)c2ccccc2)c2c(n1)nccc2
• InChI: InChI=1S/C20H18N6/c1-14-24-19-16(8-5-11-22-19)20(25-14)23-13-10-18-21-12-9-17(26-18)15-6-3-2-4-7-15/h2-9,11-12H,10,13H2,1H3,(H,22,23,24,25)
• InChIKey: LCLAUPHFDMQLRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.798918
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7841544
• LogD (pH = 7.4): 3.7849696
• Log P: 3.78498
• 摩尔折射率: 103.5993 cm^3
• 极化性: 39.78678 Å^3
• 极化表面积: 76.48 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -4.42
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5