methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl){[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase ID: 396710
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c1(noc2c1CCCC2)CN(Cc1cnc(c2sccc2)nc1)C
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C18H20N4OS/c1-22(12-15-14-5-2-3-6-16(14)23-21-15)11-13-9-19-18(20-10-13)17-7-4-8-24-17/h4,7-10H,2-3,5-6,11-12H2,1H3
• InChIKey: YWBSGXQOEQOLHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl){[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC Traditional name: methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl){[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine
• Synonyms: N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-yl)-N-{[2-(2-thienyl)pyrimidin-5-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8110116
• LogD (pH = 7.4): 3.400867
• Log P: 3.4171784
• Molar Refractivity: 106.6121 cm^3
• Polarizability: 36.589577 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.1
• LOG S: -3.32
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 5