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

• ChemBase ID: 672944
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C(CC)C)CC2)N(C)C
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)C
• InChI: InChI=1S/C19H25N5O/c1-5-13(2)19(25)24-11-8-15-16(12-24)21-17(22-18(15)23(3)4)14-6-9-20-10-7-14/h6-7,9-10,13H,5,8,11-12H2,1-4H3
• InChIKey: LVTDSPZPBBCODW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0072207
• LogD (pH = 7.4): 3.0346406
• Log P: 3.0350008
• Molar Refractivity: 110.1223 cm^3
• Polarizability: 37.9426 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.97
• LOG S: -3.36
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4