N4-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase ID: 537761
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n1c(c2c(nc1N)CCCC2)NCc1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: Nc1nc(NCc2ccc(cc2)C(=O)N2CCCC2)c2c(n1)CCCC2
• InChI: InChI=1S/C20H25N5O/c21-20-23-17-6-2-1-5-16(17)18(24-20)22-13-14-7-9-15(10-8-14)19(26)25-11-3-4-12-25/h7-10H,1-6,11-13H2,(H3,21,22,23,24)
• InChIKey: NKUPOQUMJNCXPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC Traditional name: N4-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• Synonyms: N~4~-[4-(pyrrolidin-1-ylcarbonyl)benzyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.711794
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0014417
• LogD (pH = 7.4): 2.3082266
• Log P: 2.7212644
• Molar Refractivity: 105.9598 cm^3
• Polarizability: 38.197227 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.53
• LOG S: -3.89
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4