2-amino-N-(4-tert-butylphenyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase ID: 600853
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)Nc1ccc(C(C)(C)C)cc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)Nc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H23N5O2/c1-18(2,3)11-4-6-12(7-5-11)20-17(25)23-9-8-13-14(10-23)21-16(19)22-15(13)24/h4-7H,8-10H2,1-3H3,(H,20,25)(H3,19,21,22,24)
• InChIKey: BIVQBRMHEBFYQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(4-tert-butylphenyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC Traditional name: 2-amino-N-(4-tert-butylphenyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• Synonyms: 2-amino-N-(4-tert-butylphenyl)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080907
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6627017
• LogD (pH = 7.4): 1.6719266
• Log P: 1.6801137
• Molar Refractivity: 97.9325 cm^3
• Polarizability: 36.067005 Å^3
• Polar Surface Area: 99.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.34
• LOG S: -3.69
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 2