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

• ChemBase ID: 519941
• Molecular Formular: C19H21N5S
• Molecular Mass: 351.46854
• Monoisotopic Mass: 351.1517667
• SMILES: n1c(scc1CNc1c2c(ncn1)CCNCC2)Cc1ccccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H21N5S/c1-2-4-14(5-3-1)10-18-24-15(12-25-18)11-21-19-16-6-8-20-9-7-17(16)22-13-23-19/h1-5,12-13,20H,6-11H2,(H,21,22,23)
• InChIKey: KNRXTQFEWREDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.116463
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.72775817
• LogD (pH = 7.4): 0.37353978
• Log P: 2.4558353
• Molar Refractivity: 102.4258 cm^3
• Polarizability: 38.241047 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.26
• LOG S: -2.69
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5