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

• ChemBase ID: 549400
• Molecular Formular: C17H25N9
• Molecular Mass: 355.4407
• Monoisotopic Mass: 355.22329185
• SMILES: c1(nc(nc2c1CCNCC2)NC1CC1)N1CCC(c2nnn[nH]2)CC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2N1CCC(CC1)c1nnn[nH]1)NC1CC1
• InChI: InChI=1S/C17H25N9/c1-2-12(1)19-17-20-14-4-8-18-7-3-13(14)16(21-17)26-9-5-11(6-10-26)15-22-24-25-23-15/h11-12,18H,1-10H2,(H,19,20,21)(H,22,23,24,25)
• InChIKey: UDUDUTUEPDLMTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.849622
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.2398236
• LogD (pH = 7.4): -0.8250089
• Log P: -0.8163867
• Molar Refractivity: 104.0477 cm^3
• Polarizability: 36.715805 Å^3
• Polar Surface Area: 107.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.92
• LOG S: -1.31
• Polar Surface Area: 107.54 Å^2
• Rotatable Bonds: 4