2-chloro-3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 584393
• Molecular Formular: C17H18ClN5O
• Molecular Mass: 343.81072
• Monoisotopic Mass: 343.1199879
• SMILES: n12c(nc(c(c1=O)CN1Cc3n(cnc3)CCC1)Cl)c(ccc2)C
• Canonical SMILES: Clc1nc2c(C)cccn2c(=O)c1CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C17H18ClN5O/c1-12-4-2-7-23-16(12)20-15(18)14(17(23)24)10-21-5-3-6-22-11-19-8-13(22)9-21/h2,4,7-8,11H,3,5-6,9-10H2,1H3
• InChIKey: XDBXHEDZWHXVAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 2-chloro-3-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-9-methylpyrido[1,2-a]pyrimidin-4-one
• Synonyms: 2-chloro-3-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylmethyl)-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 1.46
• LOG S: -2.95
• Polar Surface Area: 55.43 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9502519
• LogD (pH = 7.4): 0.8281513
• Log P: 1.0645689
• Molar Refractivity: 105.233 cm^3
• Polarizability: 35.258728 Å^3
• Polar Surface Area: 53.73 Å^2
• Rotatable Bonds: 2