N4-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-methylpyrimidine-2,4-diamine

• ChemBase ID: 334915
• Molecular Formular: C16H19N5
• Molecular Mass: 281.35556
• Monoisotopic Mass: 281.16404563
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nc(nc(c1)C)N)C)C
• Canonical SMILES: Cc1cc(NCc2ccc3c(c2)c(C)c([nH]3)C)nc(n1)N
• InChI: InChI=1S/C16H19N5/c1-9-6-15(21-16(17)19-9)18-8-12-4-5-14-13(7-12)10(2)11(3)20-14/h4-7,20H,8H2,1-3H3,(H3,17,18,19,21)
• InChIKey: WCBAOYIKTPEOHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.924055
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7773388
• LogD (pH = 7.4): 1.8656048
• Log P: 2.6344192
• Molar Refractivity: 88.3575 cm^3
• Polarizability: 32.75765 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: 3.49
• LOG S: -4.23
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 3