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

• ChemBase ID: 484619
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)COCCOC)CC2)N(C)C
• Canonical SMILES: COCCOCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1
• InChI: InChI=1S/C19H25N5O3/c1-23(2)19-15-6-8-24(17(25)13-27-10-9-26-3)12-16(15)21-18(22-19)14-5-4-7-20-11-14/h4-5,7,11H,6,8-10,12-13H2,1-3H3
• InChIKey: PJJRWTYVQXZEDI-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-(2-methoxyethoxy)ethan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-methoxyethoxy)ethanone
• Synonyms: 7-[(2-methoxyethoxy)acetyl]-N,N-dimethyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.758018
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.0583982
• LogD (pH = 7.4): 1.0802096
• Log P: 1.0804944
• Molar Refractivity: 113.8168 cm^3
• Polarizability: 39.343952 Å^3
• Polar Surface Area: 80.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.59
• LOG S: -2.41
• Polar Surface Area: 80.68 Å^2
• Rotatable Bonds: 7