2-(dimethylamino)-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 545744
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1c3NCCCc3ccc1)CC2)N(C)C
• Canonical SMILES: O=C(c1cccc2c1NCCC2)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C19H23N5O2/c1-23(2)19-21-15-11-24(10-8-13(15)17(25)22-19)18(26)14-7-3-5-12-6-4-9-20-16(12)14/h3,5,7,20H,4,6,8-11H2,1-2H3,(H,21,22,25)
• InChIKey: ZKUUWDPZSXIHNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(dimethylamino)-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-(dimethylamino)-7-(1,2,3,4-tetrahydroquinolin-8-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006271
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1984515
• LogD (pH = 7.4): 1.2185019
• Log P: 1.2283536
• Molar Refractivity: 102.979 cm^3
• Polarizability: 36.987465 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.49
• LOG S: -3.05
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 2