N2-benzyl-N2,7,7-trimethyl-N5-[4-(methylamino)pyrimidin-2-yl]-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase ID: 395429
• Molecular Formular: C23H29N7
• Molecular Mass: 403.52326
• Monoisotopic Mass: 403.24844396
• SMILES: c1(nc2c(C(Nc3nc(ccn3)NC)CC(C2)(C)C)cn1)N(Cc1ccccc1)C
• Canonical SMILES: CNc1ccnc(n1)NC1CC(C)(C)Cc2c1cnc(n2)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H29N7/c1-23(2)12-18(27-21-25-11-10-20(24-3)29-21)17-14-26-22(28-19(17)13-23)30(4)15-16-8-6-5-7-9-16/h5-11,14,18H,12-13,15H2,1-4H3,(H2,24,25,27,29)
• InChIKey: HINJOTNPJPZUKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-benzyl-N2,7,7-trimethyl-N5-[4-(methylamino)pyrimidin-2-yl]-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC Traditional name: N2-benzyl-N2,7,7-trimethyl-N5-[4-(methylamino)pyrimidin-2-yl]-6,8-dihydro-5H-quinazoline-2,5-diamine
• Synonyms: N~2~-benzyl-N~2~,7,7-trimethyl-N~5~-[4-(methylamino)pyrimidin-2-yl]-5,6,7,8-tetrahydroquinazoline-2,5-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.174212
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.7519047
• LogD (pH = 7.4): 3.8332944
• Log P: 4.030576
• Molar Refractivity: 124.4152 cm^3
• Polarizability: 45.113255 Å^3
• Polar Surface Area: 78.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.05
• LOG S: -5.6
• Polar Surface Area: 78.86 Å^2
• Rotatable Bonds: 6