1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine

• ChemBase ID: 673014
• Molecular Formular: C18H26N6S
• Molecular Mass: 358.50424
• Monoisotopic Mass: 358.19396586
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1nc2CCNCCc2c(n1)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C18H26N6S/c1-13-20-17-4-6-19-5-3-16(17)18(21-13)24-9-7-23(8-10-24)11-15-12-25-14(2)22-15/h12,19H,3-11H2,1-2H3
• InChIKey: SHROPJBPXKGASN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine
• IUPAC Traditional name: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine
• Synonyms: 2-methyl-4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 0.31
• LOG S: -1.07

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1661513
• LogD (pH = 7.4): -0.34798947
• Log P: 1.7937772
• Molar Refractivity: 102.6132 cm^3
• Polarizability: 38.583504 Å^3
• Polar Surface Area: 57.18 Å^2