N,N-dimethyl-2-(pyridin-4-yl)-7-{spiro[2.3]hexane-1-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 423993
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C1C3(C1)CCC3)CC2)N(C)C
• Canonical SMILES: O=C(C1CC21CCC2)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C21H25N5O/c1-25(2)19-15-6-11-26(20(27)16-12-21(16)7-3-8-21)13-17(15)23-18(24-19)14-4-9-22-10-5-14/h4-5,9-10,16H,3,6-8,11-13H2,1-2H3
• InChIKey: MVXMMTAXYXVKQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-(pyridin-4-yl)-7-{spiro[2.3]hexane-1-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N,N-dimethyl-2-(pyridin-4-yl)-7-{spiro[2.3]hexane-1-carbonyl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N,N-dimethyl-2-(4-pyridinyl)-7-(spiro[2.3]hex-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7354522
• LogD (pH = 7.4): 2.762886
• Log P: 2.7632463
• Molar Refractivity: 115.5416 cm^3
• Polarizability: 40.168 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.88
• LOG S: -3.46
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3