[1-({[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino}methyl)cyclopropyl]methanol

• ChemBase ID: 865219
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(c1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C17H22N4O/c1-12-4-5-14(13(2)19-12)15-6-9-18-16(20-15)21(3)10-17(11-22)7-8-17/h4-6,9,22H,7-8,10-11H2,1-3H3
• InChIKey: KNERBQDYAJVDAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-({[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino}methyl)cyclopropyl]methanol
• IUPAC Traditional name: [1-({[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino}methyl)cyclopropyl]methanol
• Synonyms: (1-{[[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino]methyl}cyclopropyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070464
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3038353
• LogD (pH = 7.4): 1.7811178
• Log P: 1.7925159
• Molar Refractivity: 87.002 cm^3
• Polarizability: 34.2068 Å^3
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.38
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 5