N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 864279
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: c1(nc(nc2c1CCNCC2)C)NC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: Cc1nc(NC[C@@H]2C[C@H]3C[C@@H]2C=C3)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H24N4/c1-11-20-16-5-7-18-6-4-15(16)17(21-11)19-10-14-9-12-2-3-13(14)8-12/h2-3,12-14,18H,4-10H2,1H3,(H,19,20,21)/t12-,13+,14+/m1/s1
• InChIKey: CRIURHVOVZPMJC-RDBSUJKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2974305
• LogD (pH = 7.4): -0.04710157
• Log P: 2.0844405
• Molar Refractivity: 88.1444 cm^3
• Polarizability: 32.481983 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.78
• LOG S: -2.64
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 3