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

• ChemBase ID: 538867
• Molecular Formular: C18H25N5S
• Molecular Mass: 343.4896
• Monoisotopic Mass: 343.18306683
• SMILES: n1c(sc2c1CCCC2)CCNc1nc(nc2c1CCNCC2)C
• Canonical SMILES: Cc1nc(NCCc2nc3c(s2)CCCC3)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H25N5S/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/h19H,2-11H2,1H3,(H,20,21,22)
• InChIKey: DDRZAXGEFBMGHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-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): -0.6031073
• LogD (pH = 7.4): 0.65202683
• Log P: 2.7836027
• Molar Refractivity: 99.4327 cm^3
• Polarizability: 36.895866 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: 2.98
• LOG S: -3.24
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4