N,N-dimethyl-7-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 719880
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C17H22N6O/c1-22(2)16-12-7-8-23(9-14(12)18-10-19-16)17(24)15-11-5-3-4-6-13(11)20-21-15/h10H,3-9H2,1-2H3,(H,20,21)
• InChIKey: XFPKZSYNSSJZSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-7-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N,N-dimethyl-7-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N,N-dimethyl-7-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.92949
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7815996
• LogD (pH = 7.4): 1.802176
• Log P: 1.8024449
• Molar Refractivity: 94.5653 cm^3
• Polarizability: 33.901886 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.27
• LOG S: -3.12
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2