5-{[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]methyl}-N-ethylpyrimidin-2-amine

• ChemBase ID: 356618
• Molecular Formular: C22H37N5O2
• Molecular Mass: 403.56148
• Monoisotopic Mass: 403.29472545
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)Cc1cnc(nc1)NCC)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1cnc(nc1)NCC)N1CCOCC1
• InChI: InChI=1S/C22H37N5O2/c1-3-23-21-24-13-18(14-25-21)15-26-7-5-19-12-20(27-8-10-29-11-9-27)4-6-22(19,16-26)17-28-2/h13-14,19-20H,3-12,15-17H2,1-2H3,(H,23,24,25)/t19-,20-,22+/m1/s1
• InChIKey: MHFKKARCIRPTSE-SJBKTWHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]methyl}-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]methyl}-N-ethylpyrimidin-2-amine
• Synonyms: N-ethyl-5-{[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.007002
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.858949
• LogD (pH = 7.4): -0.4021028
• Log P: 1.2711575
• Molar Refractivity: 118.1102 cm^3
• Polarizability: 45.07519 Å^3
• Polar Surface Area: 62.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.58
• LOG S: -1.63
• Polar Surface Area: 62.75 Å^2
• Rotatable Bonds: 7