N-(isoquinolin-5-ylmethyl)-N-methyl-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase ID: 458312
• Molecular Formular: C24H31N5
• Molecular Mass: 389.53644
• Monoisotopic Mass: 389.25794602
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(N(Cc2c3c(cncc3)ccc2)C)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C24H31N5/c1-4-6-21-15-24(27-18(2)26-21)29-13-10-22(11-14-29)28(3)17-20-8-5-7-19-16-25-12-9-23(19)20/h5,7-9,12,15-16,22H,4,6,10-11,13-14,17H2,1-3H3
• InChIKey: MAHFKCSPIXYANQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(isoquinolin-5-ylmethyl)-N-methyl-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC Traditional name: N-(isoquinolin-5-ylmethyl)-N-methyl-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• Synonyms: N-(isoquinolin-5-ylmethyl)-N-methyl-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7621465
• LogD (pH = 7.4): 1.606364
• Log P: 4.180546
• Molar Refractivity: 120.2652 cm^3
• Polarizability: 46.83624 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.81
• LOG S: -4.29
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 6