N-{1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide

• ChemBase ID: 461630
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: c12c(ncnc1CN(C(=O)C(NC(=O)c1sccc1)(C)C)CC2)N(C)C
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C18H23N5O2S/c1-18(2,21-16(24)14-6-5-9-26-14)17(25)23-8-7-12-13(10-23)19-11-20-15(12)22(3)4/h5-6,9,11H,7-8,10H2,1-4H3,(H,21,24)
• InChIKey: RFRLHZYWXCMIJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: N-{1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• Synonyms: N-{2-[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-1,1-dimethyl-2-oxoethyl}thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.324637
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.684335
• LogD (pH = 7.4): 1.704922
• Log P: 1.705191
• Molar Refractivity: 102.6368 cm^3
• Polarizability: 37.87386 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -3.08
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4