1-(4-{[(1S,2S)-2-hydroxycyclohexyl]amino}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase ID: 707200
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)N[C@@H]1[C@@H](O)CCCC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1Nc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1
• InChI: InChI=1S/C20H25N5O2/c1-13(26)25-10-8-15-17(12-25)23-19(14-5-4-9-21-11-14)24-20(15)22-16-6-2-3-7-18(16)27/h4-5,9,11,16,18,27H,2-3,6-8,10,12H2,1H3,(H,22,23,24)/t16-,18-/m0/s1
• InChIKey: ICHXGBFKZDNCID-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(1S,2S)-2-hydroxycyclohexyl]amino}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[(1S,2S)-2-hydroxycyclohexyl]amino}-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• Synonyms: (1S*,2S*)-2-[(7-acetyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.589027
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4059136
• LogD (pH = 7.4): 1.4280767
• Log P: 1.4283663
• Molar Refractivity: 114.4608 cm^3
• Polarizability: 39.680805 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.33
• LOG S: -3.47
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 3