4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase ID: 701790
• Molecular Formular: C16H23N5
• Molecular Mass: 285.38732
• Monoisotopic Mass: 285.19534576
• SMILES: c1(N2C[C@H]3[C@@H](C2)CC=CC3)nc(nc2c1CCNCC2)N
• Canonical SMILES: Nc1nc(N2C[C@@H]3[C@H](C2)CC=CC3)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H23N5/c17-16-19-14-6-8-18-7-5-13(14)15(20-16)21-9-11-3-1-2-4-12(11)10-21/h1-2,11-12,18H,3-10H2,(H2,17,19,20)/t11-,12+
• InChIKey: YSPJLDCCUGHWCC-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC Traditional name: 4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• Synonyms: 4-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.577126
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.908937
• LogD (pH = 7.4): -0.45372733
• Log P: 1.7180518
• Molar Refractivity: 87.8462 cm^3
• Polarizability: 31.852667 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: 3
• H Donor: 2
• Log P: 1.56
• LOG S: -1.61
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 1