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

• ChemBase ID: 332855
• Molecular Formular: C17H19N5S2
• Molecular Mass: 357.49626
• Monoisotopic Mass: 357.10818763
• SMILES: c1(nc(cs1)CNc1nc(nc2c1CCNCC2)C)c1sccc1
• Canonical SMILES: Cc1nc(NCc2csc(n2)c2cccs2)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H19N5S2/c1-11-20-14-5-7-18-6-4-13(14)16(21-11)19-9-12-10-24-17(22-12)15-3-2-8-23-15/h2-3,8,10,18H,4-7,9H2,1H3,(H,19,20,21)
• InChIKey: SLYULBZOTGIWIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.57
• LOG S: -2.99
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 109.8791 cm^3
• Polarizability: 37.612823 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 18.39125
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.568599
• LogD (pH = 7.4): 0.6737068
• Log P: 2.8036144