1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidin-3-amine

• ChemBase ID: 451218
• Molecular Formular: C12H19N5
• Molecular Mass: 233.31276
• Monoisotopic Mass: 233.16404563
• SMILES: c1(N2CC(C2)N)c2c(nc(n1)C)CCNCC2
• Canonical SMILES: NC1CN(C1)c1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C12H19N5/c1-8-15-11-3-5-14-4-2-10(11)12(16-8)17-6-9(13)7-17/h9,14H,2-7,13H2,1H3
• InChIKey: HQEVMJODEYSHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidin-3-amine
• IUPAC Traditional name: 1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidin-3-amine
• Synonyms: 1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)azetidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.0737047
• LogD (pH = 7.4): -3.5553772
• Log P: 0.37750083
• Molar Refractivity: 68.4746 cm^3
• Polarizability: 25.76744 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.41
• LOG S: 0.63
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 1