({4-[(dimethylamino)methyl]phenyl}methyl)(methyl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine

• ChemBase ID: 709071
• Molecular Formular: C19H28N4
• Molecular Mass: 312.45242
• Monoisotopic Mass: 312.23139692
• SMILES: n1c(nccc1CN(Cc1ccc(CN(C)C)cc1)C)C(C)C
• Canonical SMILES: CN(Cc1ccnc(n1)C(C)C)Cc1ccc(cc1)CN(C)C
• InChI: InChI=1S/C19H28N4/c1-15(2)19-20-11-10-18(21-19)14-23(5)13-17-8-6-16(7-9-17)12-22(3)4/h6-11,15H,12-14H2,1-5H3
• InChIKey: HDTABCIMTKLMCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({4-[(dimethylamino)methyl]phenyl}methyl)(methyl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine
• IUPAC Traditional name: ({4-[(dimethylamino)methyl]phenyl}methyl)[(2-isopropylpyrimidin-4-yl)methyl]methylamine
• Synonyms: 1-{4-[(dimethylamino)methyl]phenyl}-N-[(2-isopropylpyrimidin-4-yl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0569791
• LogD (pH = 7.4): 1.8553033
• Log P: 3.4892673
• Molar Refractivity: 97.7239 cm^3
• Polarizability: 37.717228 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.22
• LOG S: -2.37
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7