5-chloro-2-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 692760
• Molecular Formular: C18H21ClN4
• Molecular Mass: 328.83914
• Monoisotopic Mass: 328.14547437
• SMILES: c1(N2Cc3c(CC2)c(Cl)ccc3)c2c(nc(n1)C)CCNCC2
• Canonical SMILES: Cc1nc(N2CCc3c(C2)cccc3Cl)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H21ClN4/c1-12-21-17-6-9-20-8-5-15(17)18(22-12)23-10-7-14-13(11-23)3-2-4-16(14)19/h2-4,20H,5-11H2,1H3
• InChIKey: LPSNSEHHLIBQMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-chloro-2-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 4-(5-chloro-3,4-dihydroisoquinolin-2(1H)-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25631484
• LogD (pH = 7.4): 1.4867487
• Log P: 3.6112216
• Molar Refractivity: 95.5506 cm^3
• Polarizability: 35.615932 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.72
• LOG S: -3.77
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1