2-methyl-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 441123
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 304.14364454
• SMILES: c12n(cc(n1)CNc1nc(nc3c1cccn3)C)cccc2C
• Canonical SMILES: Cc1nc(NCc2cn3c(n2)c(C)ccc3)c2c(n1)nccc2
• InChI: InChI=1S/C17H16N6/c1-11-5-4-8-23-10-13(22-17(11)23)9-19-16-14-6-3-7-18-15(14)20-12(2)21-16/h3-8,10H,9H2,1-2H3,(H,18,19,20,21)
• InChIKey: ZTPIYICYZLJCPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrido[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.411037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9108026
• LogD (pH = 7.4): 2.6076398
• Log P: 2.6324866
• 摩尔折射率: 92.3581 cm^3
• 极化性: 33.540607 Å^3
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -5.09
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 3