2-{4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]piperidin-1-yl}-4,6-dimethylpyrimidine

• ChemBase ID: 585701
• Molecular Formular: C18H29N5
• Molecular Mass: 315.45636
• Monoisotopic Mass: 315.24229595
• SMILES: c1(N2CCC(N3C[C@H]4[C@@H](C3)NCCC4)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C18H29N5/c1-13-10-14(2)21-18(20-13)22-8-5-16(6-9-22)23-11-15-4-3-7-19-17(15)12-23/h10,15-17,19H,3-9,11-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: QODMRSASIGMTNF-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]piperidin-1-yl}-4,6-dimethylpyrimidine
• IUPAC Traditional name: 2-{4-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]piperidin-1-yl}-4,6-dimethylpyrimidine
• Synonyms: (4aS*,7aS*)-6-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]octahydro-1H-pyrrolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.267317
• LogD (pH = 7.4): -2.0523617
• Log P: 1.1602696
• Molar Refractivity: 94.3078 cm^3
• Polarizability: 36.172985 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -2.96
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 2