N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 471659
• Molecular Formular: C18H21N5S
• Molecular Mass: 339.45784
• Monoisotopic Mass: 339.1517667
• SMILES: n1c(sc2c1cccc2)CCNc1nc(nc2c1CCNCC2)C
• Canonical SMILES: Cc1nc(NCCc2nc3c(s2)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H21N5S/c1-12-21-14-7-10-19-9-6-13(14)18(22-12)20-11-8-17-23-15-4-2-3-5-16(15)24-17/h2-5,19H,6-11H2,1H3,(H,20,21,22)
• InChIKey: WKEIWELXCVHFLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5627402
• LogD (pH = 7.4): 0.6880887
• Log P: 2.8196096
• Molar Refractivity: 98.2985 cm^3
• Polarizability: 37.935513 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.6
• LOG S: -2.89
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4