N-[2-(3-methoxyphenyl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 350542
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCCc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C22H23N5O2/c1-29-18-6-2-4-16(12-18)7-10-24-21-19-8-11-27(14-20(19)25-15-26-21)22(28)17-5-3-9-23-13-17/h2-6,9,12-13,15H,7-8,10-11,14H2,1H3,(H,24,25,26)
• InChIKey: HPNFLQHLRFIKHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methoxyphenyl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(3-methoxyphenyl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[2-(3-methoxyphenyl)ethyl]-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.268679
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8699411
• LogD (pH = 7.4): 1.8982183
• Log P: 1.8985877
• Molar Refractivity: 113.1753 cm^3
• Polarizability: 41.715313 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.49
• LOG S: -3.31
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6