(2R)-2-amino-1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(1H-indol-3-yl)propan-1-one

• ChemBase ID: 702864
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c12c(ncnc1CN(C(=O)[C@@H](Cc1c[nH]c3c1cccc3)N)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N(C)C)[C@@H](Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C20H24N6O/c1-25(2)19-15-7-8-26(11-18(15)23-12-24-19)20(27)16(21)9-13-10-22-17-6-4-3-5-14(13)17/h3-6,10,12,16,22H,7-9,11,21H2,1-2H3/t16-/m1/s1
• InChIKey: BGYSGIGTFKYRJU-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(1H-indol-3-yl)propan-1-one
• IUPAC Traditional name: (2R)-2-amino-1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(1H-indol-3-yl)propan-1-one
• Synonyms: 7-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.146156
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9311428
• LogD (pH = 7.4): 0.7838227
• Log P: 1.441611
• Molar Refractivity: 106.6248 cm^3
• Polarizability: 41.206936 Å^3
• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.45
• LOG S: -3.1
• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 4