N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 429229
• Molecular Formular: C17H17F3N6
• Molecular Mass: 362.3522896
• Monoisotopic Mass: 362.14667923
• SMILES: n1c(n(c2c1cc(C(F)(F)F)cc2)C)CNc1c2c(ncn1)CNCC2
• Canonical SMILES: Cn1c(CNc2ncnc3c2CCNC3)nc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C17H17F3N6/c1-26-14-3-2-10(17(18,19)20)6-12(14)25-15(26)8-22-16-11-4-5-21-7-13(11)23-9-24-16/h2-3,6,9,21H,4-5,7-8H2,1H3,(H,22,23,24)
• InChIKey: VMIQFPHPPQUBKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-{[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.003414
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3646733
• LogD (pH = 7.4): 1.4112144
• Log P: 1.9821026
• Molar Refractivity: 92.9855 cm^3
• Polarizability: 34.440468 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.77
• LOG S: -2.35
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 3