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

• ChemBase ID: 523290
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)C(OC)CC)CC2)N(C)C
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1)OC
• InChI: InChI=1S/C19H25N5O2/c1-5-16(26-4)19(25)24-10-8-14-15(12-24)21-17(22-18(14)23(2)3)13-7-6-9-20-11-13/h6-7,9,11,16H,5,8,10,12H2,1-4H3
• InChIKey: FVCUCYUAHQHUBE-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-methoxybutan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methoxybutan-1-one
• Synonyms: 7-(2-methoxybutanoyl)-N,N-dimethyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1951692
• LogD (pH = 7.4): 2.2169802
• Log P: 2.2172651
• Molar Refractivity: 111.7912 cm^3
• Polarizability: 38.638577 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: 1.52
• LOG S: -3.09
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5