N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 457847
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)CCc1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C17H25N7O/c1-18-17-20-9-13(10-21-17)12-23(2)16(25)5-4-14-8-15-11-19-6-3-7-24(15)22-14/h8-10,19H,3-7,11-12H2,1-2H3,(H,18,20,21)
• InChIKey: MFPCQNBUDJWNNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.555777
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5804358
• LogD (pH = 7.4): -1.9573709
• Log P: -0.68294007
• Molar Refractivity: 109.5004 cm^3
• Polarizability: 36.43034 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.27
• LOG S: -1.93
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 6