N4-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]pyrimidine-4,6-diamine

• ChemBase ID: 717885
• Molecular Formular: C18H23N5
• Molecular Mass: 309.40872
• Monoisotopic Mass: 309.19534576
• SMILES: N1(C2Cc3c(C2)cccc3)CC(Nc2ncnc(c2)N)CCC1
• Canonical SMILES: Nc1ncnc(c1)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H23N5/c19-17-10-18(21-12-20-17)22-15-6-3-7-23(11-15)16-8-13-4-1-2-5-14(13)9-16/h1-2,4-5,10,12,15-16H,3,6-9,11H2,(H3,19,20,21,22)
• InChIKey: OIXMLYNWXIOSNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]pyrimidine-4,6-diamine
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-4,6-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.162575
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9119661
• LogD (pH = 7.4): 0.6839153
• Log P: 2.4795017
• Molar Refractivity: 95.8212 cm^3
• Polarizability: 35.052402 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.2
• LOG S: -2.33
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 3