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

• ChemBase ID: 604405
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)COCC)CC2)N(C)C
• Canonical SMILES: CCOCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1
• InChI: InChI=1S/C18H23N5O2/c1-4-25-12-16(24)23-9-7-14-15(11-23)20-17(21-18(14)22(2)3)13-6-5-8-19-10-13/h5-6,8,10H,4,7,9,11-12H2,1-3H3
• InChIKey: KMSQHTLGWLYUAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-ethoxyethan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-ethoxyethanone
• Synonyms: 7-(ethoxyacetyl)-N,N-dimethyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.76254
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5272403
• LogD (pH = 7.4): 1.5490594
• Log P: 1.5493443
• Molar Refractivity: 107.5219 cm^3
• Polarizability: 36.798824 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.17
• LOG S: -2.69
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5