4-methyl-5-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyrimidin-2-amine

• ChemBase ID: 703086
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: N1(C(=O)c2c(nc(nc2)N)C)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-13-16(11-23-21(22)24-13)20(27)26-12-17(14-5-3-2-4-6-14)19-18(26)15-7-9-25(19)10-8-15/h2-6,11,15,17-19H,7-10,12H2,1H3,(H2,22,23,24)/t17-,18+,19+/m0/s1
• InChIKey: WOADFAOEHWSMIN-IPMKNSEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-5-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyrimidin-2-amine
• Synonyms: 4-methyl-5-{[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.988482
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3255503
• LogD (pH = 7.4): 0.44897828
• Log P: 1.2659365
• Molar Refractivity: 105.8803 cm^3
• Polarizability: 39.785984 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -3.16
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2