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

• ChemBase ID: 835601
• Molecular Formular: C16H19N5
• Molecular Mass: 281.35556
• Monoisotopic Mass: 281.16404563
• SMILES: n1c(c(cnc1NCc1cc2c(c([nH]c2cc1)C)C)C)N
• Canonical SMILES: Nc1nc(NCc2ccc3c(c2)c(C)c([nH]3)C)ncc1C
• InChI: InChI=1S/C16H19N5/c1-9-7-18-16(21-15(9)17)19-8-12-4-5-14-13(6-12)10(2)11(3)20-14/h4-7,20H,8H2,1-3H3,(H3,17,18,19,21)
• InChIKey: QBLWJFAZOGKHRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-methylpyrimidine-2,4-diamine
• Synonyms: N~2~-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.444063
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7803545
• LogD (pH = 7.4): 2.8517716
• Log P: 3.0164704
• Molar Refractivity: 88.8072 cm^3
• Polarizability: 32.758842 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.02
• LOG S: -2.98
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 3