4-(cyclopropylmethyl)-3-(propan-2-yl)-1-{thieno[2,3-d]pyrimidin-4-yl}-1,4-diazepan-5-one

• ChemBase ID: 855997
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: N1(C(CN(c2c3c(ncn2)scc3)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)c1ncnc2c1ccs2)C
• InChI: InChI=1S/C18H24N4OS/c1-12(2)15-10-21(7-5-16(23)22(15)9-13-3-4-13)17-14-6-8-24-18(14)20-11-19-17/h6,8,11-13,15H,3-5,7,9-10H2,1-2H3
• InChIKey: BTKPKGXQUVYSLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-{thieno[2,3-d]pyrimidin-4-yl}-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(cyclopropylmethyl)-3-isopropyl-1-{thieno[2,3-d]pyrimidin-4-yl}-1,4-diazepan-5-one
• Synonyms: 4-(cyclopropylmethyl)-3-isopropyl-1-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-5-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.69
• LOG S: -4.01

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2530696
• LogD (pH = 7.4): 3.2641091
• Log P: 3.264252
• Molar Refractivity: 96.5441 cm^3
• Polarizability: 37.04611 Å^3
• Polar Surface Area: 49.33 Å^2