N,6-dimethyl-2-(5-methyl-1H-indol-3-yl)pyrimidin-4-amine

• ChemBase编号: 346778
• 分子式: C15H16N4
• 平均质量: 252.31434
• 单一同位素质量: 252.13749653
• SMILES: c1(c2nc(cc(n2)C)NC)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: CNc1cc(C)nc(n1)c1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C15H16N4/c1-9-4-5-13-11(6-9)12(8-17-13)15-18-10(2)7-14(16-3)19-15/h4-8,17H,1-3H3,(H,16,18,19)
• InChIKey: TYTUOZKHLSLDMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-2-(5-methyl-1H-indol-3-yl)pyrimidin-4-amine
• IUPAC传统名: N,6-dimethyl-2-(5-methyl-1H-indol-3-yl)pyrimidin-4-amine
• 别名: N,6-dimethyl-2-(5-methyl-1H-indol-3-yl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.818988
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.823135
• LogD (pH = 7.4): 3.3856947
• Log P: 3.4007838
• 摩尔折射率: 89.3599 cm^3
• 极化性: 30.59504 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.21
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 2