N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)isoquinoline-1-carboxamide

• ChemBase ID: 506763
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1c(c[nH]c1C)CN1CC(CNC(=O)c2c3c(ccn2)cccc3)CC1
• Canonical SMILES: O=C(c1nccc2c1cccc2)NCC1CCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C20H23N5O/c1-14-22-11-17(24-14)13-25-9-7-15(12-25)10-23-20(26)19-18-5-3-2-4-16(18)6-8-21-19/h2-6,8,11,15H,7,9-10,12-13H2,1H3,(H,22,24)(H,23,26)
• InChIKey: XMDGEUXRROCMNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)isoquinoline-1-carboxamide
• IUPAC Traditional name: N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)isoquinoline-1-carboxamide
• Synonyms: N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)isoquinoline-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436627
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9469416
• LogD (pH = 7.4): 0.61916876
• Log P: 1.1001515
• Molar Refractivity: 101.0096 cm^3
• Polarizability: 39.80544 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.29
• LOG S: -3.31
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5