N,N,4-trimethyl-5-[4-(9H-purin-6-yl)piperazine-1-carbonyl]pyrimidin-2-amine

• ChemBase ID: 630749
• Molecular Formular: C17H21N9O
• Molecular Mass: 367.40834
• Monoisotopic Mass: 367.18690634
• SMILES: c12c(N3CCN(C(=O)c4c(nc(nc4)N(C)C)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H21N9O/c1-11-12(8-18-17(23-11)24(2)3)16(27)26-6-4-25(5-7-26)15-13-14(20-9-19-13)21-10-22-15/h8-10H,4-7H2,1-3H3,(H,19,20,21,22)
• InChIKey: OYQLVVVASWRCQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,4-trimethyl-5-[4-(9H-purin-6-yl)piperazine-1-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: N,N,4-trimethyl-5-[4-(9H-purin-6-yl)piperazine-1-carbonyl]pyrimidin-2-amine
• Synonyms: N,N,4-trimethyl-5-{[4-(9H-purin-6-yl)-1-piperazinyl]carbonyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.839077
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.2193266
• LogD (pH = 7.4): 0.32408813
• Log P: 0.32883513
• Molar Refractivity: 102.9497 cm^3
• Polarizability: 37.255104 Å^3
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.59
• LOG S: -2.38
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 3