N-[(1R)-1-(3-methoxyphenyl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 441896
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(N[C@@H](c3cc(OC)ccc3)C)ncn2)CC1
• Canonical SMILES: COc1cccc(c1)[C@H](Nc1ncnc2c1CCN(C2)C(=O)c1cccnc1)C
• InChI: InChI=1S/C22H23N5O2/c1-15(16-5-3-7-18(11-16)29-2)26-21-19-8-10-27(13-20(19)24-14-25-21)22(28)17-6-4-9-23-12-17/h3-7,9,11-12,14-15H,8,10,13H2,1-2H3,(H,24,25,26)/t15-/m1/s1
• InChIKey: UWBHOCURIOTMLN-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R)-1-(3-methoxyphenyl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(1R)-1-(3-methoxyphenyl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(1R)-1-(3-methoxyphenyl)ethyl]-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.54064
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.000738
• LogD (pH = 7.4): 2.0261703
• Log P: 2.0265014
• Molar Refractivity: 112.8391 cm^3
• Polarizability: 41.788116 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -3.13
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5