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

• ChemBase ID: 672772
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(c([nH]nc1C)C)CNc1c2c(CN(C(=O)c3cnccc3)CC2)ncn1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCc1c(C)n[nH]c1C)c1cccnc1
• InChI: InChI=1S/C19H21N7O/c1-12-16(13(2)25-24-12)9-21-18-15-5-7-26(10-17(15)22-11-23-18)19(27)14-4-3-6-20-8-14/h3-4,6,8,11H,5,7,9-10H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: FXEDDJKDIGJLCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.045138
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.37311196
• LogD (pH = 7.4): 0.4023329
• Log P: 0.40271324
• Molar Refractivity: 105.3857 cm^3
• Polarizability: 37.781082 Å^3
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.03
• LOG S: -3.19
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 4