(isoquinolin-5-ylmethyl)(methyl)(pyrrolidin-3-ylmethyl)amine

• ChemBase ID: 513637
• Molecular Formular: C16H21N3
• Molecular Mass: 255.35804
• Monoisotopic Mass: 255.17354769
• SMILES: c1(c2c(cncc2)ccc1)CN(CC1CNCC1)C
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)CC1CNCC1
• InChI: InChI=1S/C16H21N3/c1-19(11-13-5-7-17-9-13)12-15-4-2-3-14-10-18-8-6-16(14)15/h2-4,6,8,10,13,17H,5,7,9,11-12H2,1H3
• InChIKey: NRVFOUWEMDKYFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (isoquinolin-5-ylmethyl)(methyl)(pyrrolidin-3-ylmethyl)amine
• IUPAC Traditional name: (isoquinolin-5-ylmethyl)(methyl)(pyrrolidin-3-ylmethyl)amine
• Synonyms: (5-isoquinolinylmethyl)methyl(3-pyrrolidinylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.7429237
• LogD (pH = 7.4): -2.8341198
• Log P: 1.3877939
• Molar Refractivity: 79.1686 cm^3
• Polarizability: 32.260033 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.59
• LOG S: -1.41
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4