6-methyl-3-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 388779
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N3CCCC3)CC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N1CCCC1)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C19H23N5O2/c1-12-5-6-15(18(25)20-12)19(26)24-10-7-14-16(11-24)21-13(2)22-17(14)23-8-3-4-9-23/h5-6H,3-4,7-11H2,1-2H3,(H,20,25)
• InChIKey: HOAKHJSUVDTJCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-methyl-3-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-pyridin-2-one
• Synonyms: 6-methyl-3-{[2-methyl-4-(1-pyrrolidinyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Log P: 1.2764486
• Molar Refractivity: 102.5261 cm^3
• Polarizability: 36.98547 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.751317
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1006395
• LogD (pH = 7.4): 1.273549

供应商提供(Chembridge)

• Log P: -0.26
• LOG S: -2.87
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1