N2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N4-ethylpyrimidine-2,4-diamine

• ChemBase编号: 516514
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nc(ccn1)NCC)C)C
• Canonical SMILES: CCNc1ccnc(n1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C17H21N5/c1-4-18-16-7-8-19-17(22-16)20-10-13-5-6-15-14(9-13)11(2)12(3)21-15/h5-9,21H,4,10H2,1-3H3,(H2,18,19,20,22)
• InChIKey: YUDHISQSYSJQSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N4-ethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N4-ethylpyrimidine-2,4-diamine
• 别名: N~2~-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N~4~-ethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.828333
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8849149
• LogD (pH = 7.4): 2.961245
• Log P: 3.161561
• 摩尔折射率: 94.008 cm^3
• 极化性: 34.683327 Å^3
• 极化表面积: 65.63 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: 2
• 质子供体: 3
• Log P: 2.75
• LOG S: -3.7
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5