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

• ChemBase编号: 669954
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNc1nc(ccn1)N)C
• Canonical SMILES: Nc1ccnc(n1)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C16H19N5/c1-9-6-12(8-19-16-18-5-4-14(17)21-16)15-13(7-9)10(2)11(3)20-15/h4-7,20H,8H2,1-3H3,(H3,17,18,19,21)
• InChIKey: FBJPDPJPAKBVNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.77028
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7024533
• LogD (pH = 7.4): 2.7720003
• Log P: 3.0164704
• 摩尔折射率: 88.8072 cm^3
• 极化性: 32.75832 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: 2.02
• LOG S: -2.98
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3