N2-[(1S,3aS,6aS)-octahydropentalen-1-yl]-N4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine

• ChemBase ID: 597544
• Molecular Formular: C16H24N4
• Molecular Mass: 272.38856
• Monoisotopic Mass: 272.20009679
• SMILES: n1c(nc2c(c1NC)CCC2)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: CNc1nc(N[C@H]2CC[C@H]3[C@@H]2CCC3)nc2c1CCC2
• InChI: InChI=1S/C16H24N4/c1-17-15-12-6-3-7-13(12)18-16(20-15)19-14-9-8-10-4-2-5-11(10)14/h10-11,14H,2-9H2,1H3,(H2,17,18,19,20)/t10-,11-,14-/m0/s1
• InChIKey: FRZZJHVGAHHIHA-MJVIPROJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[(1S,3aS,6aS)-octahydropentalen-1-yl]-N4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[(1S,3aS,6aS)-octahydropentalen-1-yl]-N4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine
• Synonyms: N~4~-methyl-N~2~-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.026335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4920596
• LogD (pH = 7.4): 2.8191059
• Log P: 3.1376734
• Molar Refractivity: 84.059 cm^3
• Polarizability: 30.567991 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.19
• LOG S: -3.91
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 3