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

• ChemBase编号: 570653
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nc(ccn1)N)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1nccc(n1)N)C
• InChI: InChI=1S/C17H21N5/c1-4-14-11(3)13-8-10(2)7-12(16(13)21-14)9-20-17-19-6-5-15(18)22-17/h5-8,21H,4,9H2,1-3H3,(H3,18,19,20,22)
• InChIKey: LQPKBZSNZIGHQH-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]pyrimidine-2,4-diamine
• IUPAC传统名: N2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~2~-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.770017
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2249756
• LogD (pH = 7.4): 3.2945228
• Log P: 3.538993
• 摩尔折射率: 93.3312 cm^3
• 极化性: 34.60358 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: 2.55
• LOG S: -3.53
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4