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

• ChemBase编号: 634332
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nc(ccn1)N)C)C
• Canonical SMILES: Nc1ccnc(n1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C15H17N5/c1-9-10(2)19-13-4-3-11(7-12(9)13)8-18-15-17-6-5-14(16)20-15/h3-7,19H,8H2,1-2H3,(H3,16,17,18,20)
• InChIKey: FGWSBXOIMOTPLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.847281
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1888208
• LogD (pH = 7.4): 2.2582865
• Log P: 2.503049
• 摩尔折射率: 83.766 cm^3
• 极化性: 30.992329 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.56
• LOG S: -2.48
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3