1-({5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea

• ChemBase ID: 844218
• Molecular Formular: C18H28N8O
• Molecular Mass: 372.46792
• Monoisotopic Mass: 372.23860756
• SMILES: n1c(N2Cc3n(nc(c3)CNC(=O)N(C)C)CCC2)ncc(c1N(C)C)C
• Canonical SMILES: CN(C(=O)NCc1cc2n(n1)CCCN(C2)c1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C18H28N8O/c1-13-10-19-17(21-16(13)23(2)3)25-7-6-8-26-15(12-25)9-14(22-26)11-20-18(27)24(4)5/h9-10H,6-8,11-12H2,1-5H3,(H,20,27)
• InChIKey: WLIWOXXQABSESM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• IUPAC Traditional name: 1-({5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• Synonyms: N'-({5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.393435
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.111971386
• LogD (pH = 7.4): 1.0770074
• Log P: 1.1531507
• Molar Refractivity: 119.0352 cm^3
• Polarizability: 38.958958 Å^3
• Polar Surface Area: 82.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -3.11
• Polar Surface Area: 82.42 Å^2
• Rotatable Bonds: 4