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

• ChemBase ID: 459915
• Molecular Formular: C16H27N5O
• Molecular Mass: 305.41848
• Monoisotopic Mass: 305.22156051
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CC(CC1)COCCC
• Canonical SMILES: CCCOCC1CCN(C1)c1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C16H27N5O/c1-2-9-22-11-12-5-8-21(10-12)15-13-3-6-18-7-4-14(13)19-16(17)20-15/h12,18H,2-11H2,1H3,(H2,17,19,20)
• InChIKey: OJRBYKNJDKWGLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.577421
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.211303
• LogD (pH = 7.4): -0.7549507
• Log P: 1.4169241
• Molar Refractivity: 90.7119 cm^3
• Polarizability: 33.519604 Å^3
• Polar Surface Area: 76.3 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: 0.74
• LOG S: -1.05
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5