6-methyl-N4-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase ID: 526809
• Molecular Formular: C16H22N6
• Molecular Mass: 298.38608
• Monoisotopic Mass: 298.19059473
• SMILES: n1c(nc(cc1NCCc1nc2c(c(n1)C)CCCC2)C)N
• Canonical SMILES: Cc1cc(NCCc2nc(C)c3c(n2)CCCC3)nc(n1)N
• InChI: InChI=1S/C16H22N6/c1-10-9-15(22-16(17)19-10)18-8-7-14-20-11(2)12-5-3-4-6-13(12)21-14/h9H,3-8H2,1-2H3,(H3,17,18,19,22)
• InChIKey: JXGKHMYDXBGBBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N4-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-methyl-N4-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]pyrimidine-2,4-diamine
• Synonyms: 6-methyl-N~4~-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.048462
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.34748235
• LogD (pH = 7.4): 1.3920585
• Log P: 2.186198
• Molar Refractivity: 89.6044 cm^3
• Polarizability: 32.237644 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.0
• LOG S: -3.69
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 4