6-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase ID: 578315
• Molecular Formular: C17H30N6O
• Molecular Mass: 334.4597
• Monoisotopic Mass: 334.24810961
• SMILES: c1(nc(N2C[C@H]([C@@H](C2)N(C)C)C(C)C)cc(n1)N)N1CCOCC1
• Canonical SMILES: Nc1cc(nc(n1)N1CCOCC1)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C17H30N6O/c1-12(2)13-10-23(11-14(13)21(3)4)16-9-15(18)19-17(20-16)22-5-7-24-8-6-22/h9,12-14H,5-8,10-11H2,1-4H3,(H2,18,19,20)/t13-,14+/m0/s1
• InChIKey: ZMPUHOMWMNQWTL-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: 6-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-2-(morpholin-4-yl)pyrimidin-4-amine
• Synonyms: 6-[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]-2-(4-morpholinyl)-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.0459507
• LogD (pH = 7.4): 0.25302342
• Log P: 2.2638555
• Molar Refractivity: 100.0791 cm^3
• Polarizability: 36.655342 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -2.36
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 4