(butan-2-yl)({[2-(methoxymethyl)pyrimidin-5-yl]methyl})(thiophen-3-ylmethyl)amine

• ChemBase ID: 464690
• Molecular Formular: C16H23N3OS
• Molecular Mass: 305.43832
• Monoisotopic Mass: 305.15618337
• SMILES: N(Cc1cscc1)(Cc1cnc(nc1)COC)C(CC)C
• Canonical SMILES: COCc1ncc(cn1)CN(C(CC)C)Cc1cscc1
• InChI: InChI=1S/C16H23N3OS/c1-4-13(2)19(9-14-5-6-21-12-14)10-15-7-17-16(11-20-3)18-8-15/h5-8,12-13H,4,9-11H2,1-3H3
• InChIKey: IIFMQKXASUJKQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)({[2-(methoxymethyl)pyrimidin-5-yl]methyl})(thiophen-3-ylmethyl)amine
• IUPAC Traditional name: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}(sec-butyl)(thiophen-3-ylmethyl)amine
• Synonyms: N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N-(3-thienylmethyl)butan-2-amine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 87.7526 cm^3
• Polarizability: 33.722015 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3709891
• LogD (pH = 7.4): 2.158881
• Log P: 2.973963

供应商提供(Chembridge)

• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 0
• Log P: 2.08
• LOG S: -2.2