N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 517269
• Molecular Formular: C17H19ClN6
• Molecular Mass: 342.82596
• Monoisotopic Mass: 342.13597232
• SMILES: n1c(c2c(n1C)cccc2Cl)CNc1nc(nc2c1CCNC2)C
• Canonical SMILES: Cc1nc(NCc2nn(c3c2c(Cl)ccc3)C)c2c(n1)CNCC2
• InChI: InChI=1S/C17H19ClN6/c1-10-21-13-8-19-7-6-11(13)17(22-10)20-9-14-16-12(18)4-3-5-15(16)24(2)23-14/h3-5,19H,6-9H2,1-2H3,(H,20,21,22)
• InChIKey: SQSIPNCVYYEDGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(4-chloro-1-methylindazol-3-yl)methyl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.991709
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5123425E-4
• LogD (pH = 7.4): 1.7375749
• Log P: 2.3398972
• Molar Refractivity: 108.0157 cm^3
• Polarizability: 37.062756 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.85
• LOG S: -2.27
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 3