(2S)-2-amino-3-(4-hydroxyphenyl)-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one

• ChemBase ID: 360442
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)[C@H](Cc1ccc(cc1)O)N)CC2)N1CCCC1
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N1CCc2c(C1)nc(nc2N1CCCC1)C)N
• InChI: InChI=1S/C21H27N5O2/c1-14-23-19-13-26(11-8-17(19)20(24-14)25-9-2-3-10-25)21(28)18(22)12-15-4-6-16(27)7-5-15/h4-7,18,27H,2-3,8-13,22H2,1H3/t18-/m0/s1
• InChIKey: MOTPXXOYUMWSRX-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-hydroxyphenyl)-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• IUPAC Traditional name: (2S)-2-amino-3-(4-hydroxyphenyl)-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• Synonyms: 4-[(2S)-2-amino-3-(2-methyl-4-pyrrolidin-1-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)-3-oxopropyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.518402
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.44201928
• LogD (pH = 7.4): 1.456725
• Log P: 2.0193067
• Molar Refractivity: 109.6846 cm^3
• Polarizability: 41.32723 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.16
• LOG S: -2.39
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4