N4-{[1-(methoxymethyl)cyclopropyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 644277
• Molecular Formular: C14H23N5O
• Molecular Mass: 277.36532
• Monoisotopic Mass: 277.19026038
• SMILES: n1c(c2c(nc1N)CCNCC2)NCC1(CC1)COC
• Canonical SMILES: COCC1(CC1)CNc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C14H23N5O/c1-20-9-14(4-5-14)8-17-12-10-2-6-16-7-3-11(10)18-13(15)19-12/h16H,2-9H2,1H3,(H3,15,17,18,19)
• InChIKey: AKAXOACCLOWXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[1-(methoxymethyl)cyclopropyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-{[1-(methoxymethyl)cyclopropyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-{[1-(methoxymethyl)cyclopropyl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.600216
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.2973447
• LogD (pH = 7.4): -1.7754937
• Log P: 0.40448663
• Molar Refractivity: 81.4768 cm^3
• Polarizability: 29.843166 Å^3
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.5
• LOG S: -0.64
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 5