N4-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase ID: 338577
• Molecular Formular: C16H20N6
• Molecular Mass: 296.3702
• Monoisotopic Mass: 296.17494467
• SMILES: n1c(c2c(nc1N)CCCC2)NCc1nc2c(cn1)CCC2
• Canonical SMILES: Nc1nc(NCc2ncc3c(n2)CCC3)c2c(n1)CCCC2
• InChI: InChI=1S/C16H20N6/c17-16-21-13-6-2-1-5-11(13)15(22-16)19-9-14-18-8-10-4-3-7-12(10)20-14/h8H,1-7,9H2,(H3,17,19,21,22)
• InChIKey: WJUHIRHQUYSUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC Traditional name: N4-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• Synonyms: N~4~-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.27776
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7845812
• LogD (pH = 7.4): 2.0776186
• Log P: 2.4730325
• Molar Refractivity: 88.1794 cm^3
• Polarizability: 31.58744 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.9
• LOG S: -3.33
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 3