8-(4-aminopyrimidin-2-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 832607
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: c1(nc(ccn1)N)N1CC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CCC1
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)c1nccc(n1)N
• InChI: InChI=1S/C19H25N7O/c1-14-9-23-15(10-22-14)11-26-13-19(6-3-17(26)27)5-2-8-25(12-19)18-21-7-4-16(20)24-18/h4,7,9-10H,2-3,5-6,8,11-13H2,1H3,(H2,20,21,24)
• InChIKey: AACKPFSXCQOBBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-aminopyrimidin-2-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(4-aminopyrimidin-2-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(4-amino-2-pyrimidinyl)-2-[(5-methyl-2-pyrazinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1179258
• LogD (pH = 7.4): -0.042039584
• Log P: 0.14451803
• Molar Refractivity: 103.487 cm^3
• Polarizability: 38.567776 Å^3
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -2.81
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 3