N2,N2-dimethyl-N4-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase ID: 315640
• Molecular Formular: C18H22N8
• Molecular Mass: 350.42088
• Monoisotopic Mass: 350.19674274
• SMILES: n1c(nc2c(c1NCc1c(n3ncnc3)nccc1)CCCC2)N(C)C
• Canonical SMILES: CN(c1nc(NCc2cccnc2n2cncn2)c2c(n1)CCCC2)C
• InChI: InChI=1S/C18H22N8/c1-25(2)18-23-15-8-4-3-7-14(15)16(24-18)21-10-13-6-5-9-20-17(13)26-12-19-11-22-26/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,21,23,24)
• InChIKey: PUVMGQNQQOITBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N2-dimethyl-N4-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC Traditional name: N2,N2-dimethyl-N4-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• Synonyms: N~2~,N~2~-dimethyl-N~4~-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.57579
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1626998
• LogD (pH = 7.4): 2.481988
• Log P: 2.7305284
• Molar Refractivity: 104.9676 cm^3
• Polarizability: 37.05039 Å^3
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.59
• LOG S: -3.97
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 5