N-[4-(propan-2-yl)phenyl]-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine

• ChemBase ID: 708592
• Molecular Formular: C23H29N5
• Molecular Mass: 375.50986
• Monoisotopic Mass: 375.24229595
• SMILES: n1(c(CN2CC(Nc3ccc(cc3)C(C)C)CCC2)ccc1)c1ncccn1
• Canonical SMILES: CC(c1ccc(cc1)NC1CCCN(C1)Cc1cccn1c1ncccn1)C
• InChI: InChI=1S/C23H29N5/c1-18(2)19-8-10-20(11-9-19)26-21-6-3-14-27(16-21)17-22-7-4-15-28(22)23-24-12-5-13-25-23/h4-5,7-13,15,18,21,26H,3,6,14,16-17H2,1-2H3
• InChIKey: WTVJCYMOOSLBFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(propan-2-yl)phenyl]-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-(4-isopropylphenyl)-1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-3-amine
• Synonyms: N-(4-isopropylphenyl)-1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7393557
• LogD (pH = 7.4): 3.5038319
• Log P: 4.5365105
• Molar Refractivity: 126.5257 cm^3
• Polarizability: 43.907818 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.39
• LOG S: -5.34
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 5