N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 406780
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1cc(N2CCOCC2)ncn1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1ncnc(c1)N1CCOCC1)C
• InChI: InChI=1S/C21H27N5O/c1-4-18-15(3)17-10-14(2)9-16(21(17)25-18)12-22-19-11-20(24-13-23-19)26-5-7-27-8-6-26/h9-11,13,25H,4-8,12H2,1-3H3,(H,22,23,24)
• InChIKey: QRYYDENYVLYOGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4-amine
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.364307
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7991054
• LogD (pH = 7.4): 4.035469
• Log P: 4.173134
• 摩尔折射率: 112.5014 cm^3
• 极化性: 41.912457 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.46
• LOG S: -5.67
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 5