8-chloro-3-[(2R)-pyrrolidin-2-ylmethyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 609970
• Molecular Formular: C13H14ClN3O
• Molecular Mass: 263.72276
• Monoisotopic Mass: 263.08253976
• SMILES: n1(c(=O)c2c(nc1)c(Cl)ccc2)C[C@@H]1NCCC1
• Canonical SMILES: Clc1cccc2c1ncn(c2=O)C[C@H]1CCCN1
• InChI: InChI=1S/C13H14ClN3O/c14-11-5-1-4-10-12(11)16-8-17(13(10)18)7-9-3-2-6-15-9/h1,4-5,8-9,15H,2-3,6-7H2/t9-/m1/s1
• InChIKey: MANBPKXONSXGHJ-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-3-[(2R)-pyrrolidin-2-ylmethyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 8-chloro-3-[(2R)-pyrrolidin-2-ylmethyl]quinazolin-4-one
• Synonyms: 8-chloro-3-[(2R)-pyrrolidin-2-ylmethyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5760341
• LogD (pH = 7.4): -1.0709682
• Log P: 1.6536237
• Molar Refractivity: 72.5365 cm^3
• Polarizability: 26.893408 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.57
• LOG S: -2.46
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2