N4-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}pyrimidine-4,6-diamine

• ChemBase ID: 579668
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(ncnc(c1)N)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)Nc1ncnc(c1)N
• InChI: InChI=1S/C17H23N5O/c1-23-15-6-2-4-13(8-15)10-22-7-3-5-14(11-22)21-17-9-16(18)19-12-20-17/h2,4,6,8-9,12,14H,3,5,7,10-11H2,1H3,(H3,18,19,20,21)
• InChIKey: AQIHQHKZZICUFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}pyrimidine-4,6-diamine
• Synonyms: N-[1-(3-methoxybenzyl)-3-piperidinyl]-4,6-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.162518
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7907726
• LogD (pH = 7.4): 1.0101613
• Log P: 1.9335136
• Molar Refractivity: 94.5496 cm^3
• Polarizability: 34.764797 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.31
• LOG S: -1.6
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5