N-[(1-benzylpiperidin-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 528936
• Molecular Formular: C21H29N5
• Molecular Mass: 351.48846
• Monoisotopic Mass: 351.24229595
• SMILES: c12c(ncnc1CCNCC2)NCC1CN(Cc2ccccc2)CCC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H29N5/c1-2-5-17(6-3-1)14-26-12-4-7-18(15-26)13-23-21-19-8-10-22-11-9-20(19)24-16-25-21/h1-3,5-6,16,18,22H,4,7-15H2,(H,23,24,25)
• InChIKey: PUFHNNPDTPQALJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.1049976
• LogD (pH = 7.4): -1.4208938
• Log P: 2.2871299
• Molar Refractivity: 108.7473 cm^3
• Polarizability: 40.98023 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.28
• LOG S: -2.7
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5