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

• ChemBase ID: 435123
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: [nH]1c(=O)c2c(nc1NCC1(c3ccccc3)CCOCC1)CNCC2
• Canonical SMILES: O=c1[nH]c(NCC2(CCOCC2)c2ccccc2)nc2c1CCNC2
• InChI: InChI=1S/C19H24N4O2/c24-17-15-6-9-20-12-16(15)22-18(23-17)21-13-19(7-10-25-11-8-19)14-4-2-1-3-5-14/h1-5,20H,6-13H2,(H2,21,22,23,24)
• InChIKey: MULBJTCVBMLMPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-phenyloxan-4-yl)methyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-{[(4-phenyloxan-4-yl)methyl]amino}-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.110684
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8111936
• LogD (pH = 7.4): -0.09109901
• Log P: 0.518062
• Molar Refractivity: 97.1301 cm^3
• Polarizability: 37.053493 Å^3
• Polar Surface Area: 74.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.08
• LOG S: -3.46
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 4