N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 544407
• Molecular Formular: C24H36N6O
• Molecular Mass: 424.58224
• Monoisotopic Mass: 424.2950598
• SMILES: n1(c(CN2CCC(CCC(=O)NCC3N(CCC3)CC)CC2)ccc1)c1ncccn1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C24H36N6O/c1-2-29-14-3-6-21(29)18-27-23(31)9-8-20-10-16-28(17-11-20)19-22-7-4-15-30(22)24-25-12-5-13-26-24/h4-5,7,12-13,15,20-21H,2-3,6,8-11,14,16-19H2,1H3,(H,27,31)
• InChIKey: HTHQTTGSZQJNSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)propanamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-(1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.022465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5741794
• LogD (pH = 7.4): -0.19019672
• Log P: 2.5154693
• Molar Refractivity: 135.0967 cm^3
• Polarizability: 48.124516 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.48
• LOG S: -3.03
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 8