N4-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase ID: 421618
• Molecular Formular: C14H17N5
• Molecular Mass: 255.31828
• Monoisotopic Mass: 255.14839557
• SMILES: n1c(c2c(nc1N)CCCC2)NCc1ccncc1
• Canonical SMILES: Nc1nc(NCc2ccncc2)c2c(n1)CCCC2
• InChI: InChI=1S/C14H17N5/c15-14-18-12-4-2-1-3-11(12)13(19-14)17-9-10-5-7-16-8-6-10/h5-8H,1-4,9H2,(H3,15,17,18,19)
• InChIKey: HVIRLYBTJKGOKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC Traditional name: N4-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• Synonyms: N~4~-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.711792
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.029701445
• LogD (pH = 7.4): 1.3851532
• Log P: 1.7998021
• Molar Refractivity: 77.3901 cm^3
• Polarizability: 27.827398 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.38
• LOG S: -1.21
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3