N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 689264
• Molecular Formular: C17H20F3N5
• Molecular Mass: 351.3694096
• Monoisotopic Mass: 351.16708033
• SMILES: n1c2c(c(nc1CNc1nc(ccn1)CCC(F)(F)F)C)CCCC2
• Canonical SMILES: Cc1nc(CNc2nccc(n2)CCC(F)(F)F)nc2c1CCCC2
• InChI: InChI=1S/C17H20F3N5/c1-11-13-4-2-3-5-14(13)25-15(23-11)10-22-16-21-9-7-12(24-16)6-8-17(18,19)20/h7,9H,2-6,8,10H2,1H3,(H,21,22,24)
• InChIKey: SHGLVDJGAMIFIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.496883
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.30195
• LogD (pH = 7.4): 3.3149602
• Log P: 3.3151293
• Molar Refractivity: 89.9023 cm^3
• Polarizability: 32.30309 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.27
• LOG S: -4.55
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 5