5-({[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino}methyl)-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 780112
• Molecular Formular: C20H27N7
• Molecular Mass: 365.47528
• Monoisotopic Mass: 365.2327939
• SMILES: c1(ncc(CN(Cc2cnccc2)CCCn2cncc2)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)CN(Cc1cccnc1)CCCn1cncc1)C
• InChI: InChI=1S/C20H27N7/c1-17(2)25-20-23-12-19(13-24-20)15-27(14-18-5-3-6-21-11-18)9-4-8-26-10-7-22-16-26/h3,5-7,10-13,16-17H,4,8-9,14-15H2,1-2H3,(H,23,24,25)
• InChIKey: PHEFFZVZEQGXIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino}methyl)-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-({[3-(imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino}methyl)-N-isopropylpyrimidin-2-amine
• Synonyms: 5-{[[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino]methyl}-N-isopropylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.503514
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3255247
• LogD (pH = 7.4): 0.8445463
• Log P: 1.3897667
• Molar Refractivity: 109.8338 cm^3
• Polarizability: 40.954956 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -1.0
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 10