4-(4-{[2-(dimethylcarbamoyl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide

• ChemBase ID: 324995
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: n1c(nc2c(c1NCCC(=O)N(C)C)CCNC2)c1ccc(C(=O)N)cc1
• Canonical SMILES: O=C(N(C)C)CCNc1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H24N6O2/c1-25(2)16(26)8-10-22-19-14-7-9-21-11-15(14)23-18(24-19)13-5-3-12(4-6-13)17(20)27/h3-6,21H,7-11H2,1-2H3,(H2,20,27)(H,22,23,24)
• InChIKey: BAJBWCFDIMOVPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[2-(dimethylcarbamoyl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• IUPAC Traditional name: 4-(4-{[2-(dimethylcarbamoyl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• Synonyms: 4-(4-{[3-(dimethylamino)-3-oxopropyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997981
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0863578
• LogD (pH = 7.4): -0.33095646
• Log P: 0.4679664
• Molar Refractivity: 116.1541 cm^3
• Polarizability: 39.44413 Å^3
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.13
• LOG S: -2.23
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 6