3-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile

• ChemBase ID: 842021
• Molecular Formular: C22H20N6O
• Molecular Mass: 384.4338
• Monoisotopic Mass: 384.16985929
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1cc(C#N)ccc1)CC2)N(C)C
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C22H20N6O/c1-27(2)21-18-8-11-28(22(29)17-5-3-4-15(12-17)13-23)14-19(18)25-20(26-21)16-6-9-24-10-7-16/h3-7,9-10,12H,8,11,14H2,1-2H3
• InChIKey: XRMZECWOJSOIBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile
• IUPAC Traditional name: 3-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile
• Synonyms: 3-{[4-(dimethylamino)-2-(4-pyridinyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.984621
• LogD (pH = 7.4): 3.012013
• Log P: 3.0123727
• Molar Refractivity: 122.712 cm^3
• Polarizability: 41.78183 Å^3
• Polar Surface Area: 86.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.89
• LOG S: -3.03
• Polar Surface Area: 86.01 Å^2
• Rotatable Bonds: 3