2-amino-7-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 785378
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1Cc2c(c(=O)[nH]c(n2)N)CC1
• Canonical SMILES: O=C(c1n(C)nc2c1CCCC2)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C16H20N6O2/c1-21-13(9-4-2-3-5-11(9)20-21)15(24)22-7-6-10-12(8-22)18-16(17)19-14(10)23/h2-8H2,1H3,(H3,17,18,19,23)
• InChIKey: CBIGOSCFEFPADB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-amino-7-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-amino-7-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080909
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.25721076
• LogD (pH = 7.4): -0.25255287
• Log P: -0.24443582
• Molar Refractivity: 100.6446 cm^3
• Polarizability: 32.56356 Å^3
• Polar Surface Area: 105.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.38
• LOG S: -2.58
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 1