2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase ID: 827141
• Molecular Formular: C20H27N9
• Molecular Mass: 393.48868
• Monoisotopic Mass: 393.23894191
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nc(c3c(n2)CCC3)NC)CCC1)C
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1
• InChI: InChI=1S/C20H27N9/c1-21-18-15-6-3-7-16(15)23-20(24-18)29-9-4-5-14(11-29)19-26-25-17(27(19)2)12-28-10-8-22-13-28/h8,10,13-14H,3-7,9,11-12H2,1-2H3,(H,21,23,24)
• InChIKey: VNHPJXJZEASNCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC Traditional name: 2-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• Synonyms: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.7038104
• LogD (pH = 7.4): 1.0786927
• Log P: 1.3816769
• Molar Refractivity: 116.0033 cm^3
• Polarizability: 41.183277 Å^3
• Polar Surface Area: 89.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.75
• LOG S: -4.42
• Polar Surface Area: 89.58 Å^2
• Rotatable Bonds: 5