N2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 817355
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nc(c(cn1)C)N)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1ncc(c(n1)N)C)C
• InChI: InChI=1S/C18H23N5/c1-5-15-12(4)14-7-10(2)6-13(16(14)22-15)9-21-18-20-8-11(3)17(19)23-18/h6-8,22H,5,9H2,1-4H3,(H3,19,20,21,23)
• InChIKey: QIIARSSESAMQGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-methylpyrimidine-2,4-diamine
• 别名: N~2~-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.35759
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8165827
• LogD (pH = 7.4): 3.8879304
• Log P: 4.052414
• 摩尔折射率: 98.3724 cm^3
• 极化性: 36.370125 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.01
• LOG S: -4.03
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4