2-(dimethylamino)-7-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 754188
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)C(n1cccc1)(C)C)CC2)N(C)C
• Canonical SMILES: O=C(C(n1cccc1)(C)C)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C17H23N5O2/c1-17(2,22-8-5-6-9-22)15(24)21-10-7-12-13(11-21)18-16(20(3)4)19-14(12)23/h5-6,8-9H,7,10-11H2,1-4H3,(H,18,19,23)
• InChIKey: IYINJMZTQGVVFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-7-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(dimethylamino)-7-[2-methyl-2-(pyrrol-1-yl)propanoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-(dimethylamino)-7-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7074403
• LogD (pH = 7.4): 0.7366051
• Log P: 0.74660903
• Molar Refractivity: 92.5657 cm^3
• Polarizability: 34.57784 Å^3
• Polar Surface Area: 69.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.23
• LOG S: -2.65
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 3