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

• ChemBase ID: 562576
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: c12c(ncnc1CN(C(=O)c1c3c(c(cc1)C)cccc3)CC2)N(C)C
• Canonical SMILES: O=C(c1ccc(c2c1cccc2)C)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C21H22N4O/c1-14-8-9-17(16-7-5-4-6-15(14)16)21(26)25-11-10-18-19(12-25)22-13-23-20(18)24(2)3/h4-9,13H,10-12H2,1-3H3
• InChIKey: TYLCMQLFHKEBQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3781183
• LogD (pH = 7.4): 3.3986921
• Log P: 3.3989608
• Molar Refractivity: 105.2276 cm^3
• Polarizability: 39.861576 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.38
• LOG S: -3.76
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2