N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 852867
• Molecular Formular: C17H21N7
• Molecular Mass: 323.39554
• Monoisotopic Mass: 323.18584371
• SMILES: n1nc2c(n1CCCNc1c3c(ncn1)CCNCC3)cccc2
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C17H21N7/c1-2-5-16-15(4-1)22-23-24(16)11-3-8-19-17-13-6-9-18-10-7-14(13)20-12-21-17/h1-2,4-5,12,18H,3,6-11H2,(H,19,20,21)
• InChIKey: ZCSBNCPXADWPSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8375405
• LogD (pH = 7.4): -0.73674065
• Log P: 1.3470861
• Molar Refractivity: 106.1349 cm^3
• Polarizability: 36.16278 Å^3
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.38
• LOG S: -1.73
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 5