4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-2-(propan-2-yl)pyrimidine

• ChemBase ID: 774701
• Molecular Formular: C16H26N4
• Molecular Mass: 274.40444
• Monoisotopic Mass: 274.21574685
• SMILES: n1c(nccc1CN1C[C@H]2N(CCC1)CCC2)C(C)C
• Canonical SMILES: CC(c1nccc(n1)CN1CCCN2[C@H](C1)CCC2)C
• InChI: InChI=1S/C16H26N4/c1-13(2)16-17-7-6-14(18-16)11-19-8-4-10-20-9-3-5-15(20)12-19/h6-7,13,15H,3-5,8-12H2,1-2H3/t15-/m0/s1
• InChIKey: VGNCAFOTOUUDAQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-2-isopropylpyrimidine
• Synonyms: (9aS)-2-[(2-isopropylpyrimidin-4-yl)methyl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4713522
• LogD (pH = 7.4): -0.7495921
• Log P: 2.1676266
• Molar Refractivity: 82.6953 cm^3
• Polarizability: 32.162174 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.9
• LOG S: -0.96
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3