5-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase ID: 617089
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(ncc(CN(Cc2c3c(cncc3)ccc2)C)cn1)NCC1OCCC1
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C21H25N5O/c1-26(15-18-5-2-4-17-12-22-8-7-20(17)18)14-16-10-23-21(24-11-16)25-13-19-6-3-9-27-19/h2,4-5,7-8,10-12,19H,3,6,9,13-15H2,1H3,(H,23,24,25)
• InChIKey: UMMBEMKLLNCWBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• Synonyms: 5-{[(5-isoquinolinylmethyl)(methyl)amino]methyl}-N-(tetrahydro-2-furanylmethyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Log P: 2.0575628
• Molar Refractivity: 108.5654 cm^3
• Polarizability: 42.119137 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.629158
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.62487173
• LogD (pH = 7.4): 1.2234874

供应商提供(Chembridge)

• Log P: 1.59
• LOG S: -2.2
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1