4-(5-methyl-1H-indol-3-yl)-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 492384
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c2cc(nc(n2)N)N2CCOCC2)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)c1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C17H19N5O/c1-11-2-3-14-12(8-11)13(10-19-14)15-9-16(21-17(18)20-15)22-4-6-23-7-5-22/h2-3,8-10,19H,4-7H2,1H3,(H2,18,20,21)
• InChIKey: YFKFJXLAOXPTHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.926146
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0863762
• LogD (pH = 7.4): 2.9846218
• Log P: 3.0288556
• 摩尔折射率: 92.0772 cm^3
• 极化性: 36.09138 Å^3
• 极化表面积: 80.06 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: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.18
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 2