1-(2-methyl-4-{methyl[(2E)-3-phenylprop-2-en-1-yl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase ID: 494430
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c12c(nc(nc1CN(C(=O)C)CC2)C)N(C/C=C/c1ccccc1)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N(C/C=C/c1ccccc1)C)C
• InChI: InChI=1S/C20H24N4O/c1-15-21-19-14-24(16(2)25)13-11-18(19)20(22-15)23(3)12-7-10-17-8-5-4-6-9-17/h4-10H,11-14H2,1-3H3/b10-7+
• InChIKey: XWAAXOWJPYXIRT-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-4-{methyl[(2E)-3-phenylprop-2-en-1-yl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-methyl-4-{methyl[(2E)-3-phenylprop-2-en-1-yl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• Synonyms: 7-acetyl-N,2-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0789804
• LogD (pH = 7.4): 3.2501526
• Log P: 3.2528384
• Molar Refractivity: 102.6213 cm^3
• Polarizability: 37.915527 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.48
• LOG S: -3.77
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4