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

• ChemBase ID: 677039
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: [nH]1c(=O)c2c(nc1NCc1c(n[nH]c1)c1ccc(cc1)OC)CNCC2
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C18H20N6O2/c1-26-13-4-2-11(3-5-13)16-12(9-21-24-16)8-20-18-22-15-10-19-7-6-14(15)17(25)23-18/h2-5,9,19H,6-8,10H2,1H3,(H,21,24)(H2,20,22,23,25)
• InChIKey: QPLXWEWELUJJDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-({[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-({[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.103861
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.8363125
• LogD (pH = 7.4): -0.12067731
• Log P: 0.4856799
• Molar Refractivity: 98.8709 cm^3
• Polarizability: 38.225487 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.51
• LOG S: -3.06
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 5