N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 565917
• Molecular Formular: C15H24N4O
• Molecular Mass: 276.37726
• Monoisotopic Mass: 276.19501141
• SMILES: c1(c2c(ncn1)CCNCC2)N[C@H]1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCC[C@H]1Nc1ncnc2c1CCNCC2
• InChI: InChI=1S/C15H24N4O/c1-20-9-11-3-2-4-13(11)19-15-12-5-7-16-8-6-14(12)17-10-18-15/h10-11,13,16H,2-9H2,1H3,(H,17,18,19)/t11-,13-/m1/s1
• InChIKey: WGLLKTZZHDQJHF-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.52662
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.182418
• LogD (pH = 7.4): -1.0815239
• Log P: 1.0013723
• Molar Refractivity: 81.4303 cm^3
• Polarizability: 30.536337 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.94
• LOG S: -1.01
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 4