7-(pyridin-2-ylmethyl)-4-(thiomorpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase ID: 780154
• Molecular Formular: C18H24N6S
• Molecular Mass: 356.48836
• Monoisotopic Mass: 356.1783158
• SMILES: c1(nc(nc2c1CCN(CC2)Cc1ncccc1)N)N1CCSCC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)N1CCSCC1)Cc1ccccn1
• InChI: InChI=1S/C18H24N6S/c19-18-21-16-5-8-23(13-14-3-1-2-6-20-14)7-4-15(16)17(22-18)24-9-11-25-12-10-24/h1-3,6H,4-5,7-13H2,(H2,19,21,22)
• InChIKey: YLKDZDQSNZYQMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(pyridin-2-ylmethyl)-4-(thiomorpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC Traditional name: 7-(pyridin-2-ylmethyl)-4-(thiomorpholin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• Synonyms: 7-(pyridin-2-ylmethyl)-4-thiomorpholin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.573261
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.79013854
• LogD (pH = 7.4): 1.3020407
• Log P: 1.8512982
• Molar Refractivity: 105.4339 cm^3
• Polarizability: 39.05428 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -0.17
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 3