N4-cyclobutyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 321838
• Molecular Formular: C17H24N6S
• Molecular Mass: 344.47766
• Monoisotopic Mass: 344.1783158
• SMILES: c1(nc(nc2c1CCN(Cc1nc(cs1)C)CC2)N)NC1CCC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NC1CCC1)Cc1scc(n1)C
• InChI: InChI=1S/C17H24N6S/c1-11-10-24-15(19-11)9-23-7-5-13-14(6-8-23)21-17(18)22-16(13)20-12-3-2-4-12/h10,12H,2-9H2,1H3,(H3,18,20,21,22)
• InChIKey: DONVGKZNDWJGBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-cyclobutyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-cyclobutyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-cyclobutyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.594286
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6090609
• LogD (pH = 7.4): 1.4135733
• Log P: 1.7645369
• Molar Refractivity: 99.4572 cm^3
• Polarizability: 36.4408 Å^3
• Polar Surface Area: 79.96 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: 3.62
• LOG S: -3.79
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4