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

• ChemBase ID: 586556
• Molecular Formular: C18H26N6
• Molecular Mass: 326.43924
• Monoisotopic Mass: 326.22189486
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: Cc1nc(NCCCn2nccc2C2CC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H26N6/c1-13-22-16-6-10-19-9-5-15(16)18(23-13)20-8-2-12-24-17(7-11-21-24)14-3-4-14/h7,11,14,19H,2-6,8-10,12H2,1H3,(H,20,22,23)
• InChIKey: CAGSJYZZMGTZBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-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): -1.9680524
• LogD (pH = 7.4): -0.7173768
• Log P: 1.4142239
• Molar Refractivity: 108.7897 cm^3
• Polarizability: 36.00916 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.75
• LOG S: -2.07
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 6