N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 618144
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(nc(nc2c1cccn2)C)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: Cc1nc(NCc2ccc3c(c2)CC(O3)(C)C)c2c(n1)nccc2
• InChI: InChI=1S/C19H20N4O/c1-12-22-17-15(5-4-8-20-17)18(23-12)21-11-13-6-7-16-14(9-13)10-19(2,3)24-16/h4-9H,10-11H2,1-3H3,(H,20,21,22,23)
• InChIKey: IBFCNPPAILYQLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.504131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4064515
• LogD (pH = 7.4): 3.4065175
• Log P: 3.4065185
• 摩尔折射率: 96.7905 cm^3
• 极化性: 36.05696 Å^3
• 极化表面积: 59.93 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: 2.71
• LOG S: -5.01
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 3