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

• ChemBase ID: 547925
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c12c(nc(nc1CN(C(=O)C)CC2)C)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(NCc2nc(C)c3c(n2)CCCC3)c2c(n1)CN(CC2)C(=O)C
• InChI: InChI=1S/C20H26N6O/c1-12-15-6-4-5-7-17(15)25-19(22-12)10-21-20-16-8-9-26(14(3)27)11-18(16)23-13(2)24-20/h4-11H2,1-3H3,(H,21,23,24)
• InChIKey: BYDOLXPXSDTTJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.36612
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.75259
• LogD (pH = 7.4): 1.9414614
• Log P: 1.9444966
• Molar Refractivity: 105.8928 cm^3
• Polarizability: 39.024117 Å^3
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.8
• LOG S: -3.41
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 3