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

• ChemBase编号: 664914
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: n1n(c2c(c1CNc1nc(nc3c1cccn3)C)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNc1nc(C)nc3c1cccn3)nn2C
• InChI: InChI=1S/C18H18N6/c1-11-6-7-16-14(9-11)15(23-24(16)3)10-20-18-13-5-4-8-19-17(13)21-12(2)22-18/h4-9H,10H2,1-3H3,(H,19,20,21,22)
• InChIKey: UDZCOZNIOCOVGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.36329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1021507
• LogD (pH = 7.4): 3.1022208
• Log P: 3.1022217
• 摩尔折射率: 107.7108 cm^3
• 极化性: 36.67874 Å^3
• 极化表面积: 68.52 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: 1.93
• LOG S: -5.21
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3