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

• ChemBase ID: 754208
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: n1(ncc(c1)C)C(CNc1nc(nc2c1CCNCC2)COCC)C
• Canonical SMILES: CCOCc1nc(NCC(n2ncc(c2)C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H28N6O/c1-4-25-12-17-22-16-6-8-19-7-5-15(16)18(23-17)20-10-14(3)24-11-13(2)9-21-24/h9,11,14,19H,4-8,10,12H2,1-3H3,(H,20,22,23)
• InChIKey: RDFSMOSIDYNLHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.56067
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.466534
• LogD (pH = 7.4): -0.26694098
• Log P: 1.8114839
• Molar Refractivity: 112.2432 cm^3
• Polarizability: 37.510933 Å^3
• Polar Surface Area: 76.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.54
• LOG S: -2.02
• Polar Surface Area: 76.89 Å^2
• Rotatable Bonds: 7