4-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 596654
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1(C(=O)c2nc(nc(c2)C(C)C)N)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C19H24N4O3/c1-12(2)14-10-15(22-19(20)21-14)18(24)23-8-5-9-26-17-13(11-23)6-4-7-16(17)25-3/h4,6-7,10,12H,5,8-9,11H2,1-3H3,(H2,20,21,22)
• InChIKey: CJAHLLLZYZMKQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-isopropyl-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)pyrimidin-2-amine
• Synonyms: 4-isopropyl-6-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.130375
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2554424
• LogD (pH = 7.4): 2.2558901
• Log P: 2.2558959
• Molar Refractivity: 100.0968 cm^3
• Polarizability: 37.40933 Å^3
• Polar Surface Area: 90.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.23
• LOG S: -3.7
• Polar Surface Area: 90.57 Å^2
• Rotatable Bonds: 3