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

• ChemBase ID: 627518
• Molecular Formular: C18H26N4OS
• Molecular Mass: 346.49024
• Monoisotopic Mass: 346.18273247
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)C1CCC1)CC2)NC1CCSC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NC1CCSC1)C(=O)C1CCC1
• InChI: InChI=1S/C18H26N4OS/c1-12-19-16-6-9-22(18(23)13-3-2-4-13)8-5-15(16)17(20-12)21-14-7-10-24-11-14/h13-14H,2-11H2,1H3,(H,19,20,21)
• InChIKey: FRXPDLAJVUMDNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.876476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6950256
• LogD (pH = 7.4): 2.0831237
• Log P: 2.0912416
• Molar Refractivity: 99.8966 cm^3
• Polarizability: 37.46475 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -3.51
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3