1-({2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-3-ethoxypropan-2-ol

• ChemBase ID: 698297
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: n1c(nc2c(c1NCC(O)COCC)CCNCC2)C1CC1
• Canonical SMILES: CCOCC(CNc1nc(nc2c1CCNCC2)C1CC1)O
• InChI: InChI=1S/C16H26N4O2/c1-2-22-10-12(21)9-18-16-13-5-7-17-8-6-14(13)19-15(20-16)11-3-4-11/h11-12,17,21H,2-10H2,1H3,(H,18,19,20)
• InChIKey: LJXBKGJQMUWLST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-3-ethoxypropan-2-ol
• IUPAC Traditional name: 1-({2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-3-ethoxypropan-2-ol
• Synonyms: 1-[(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-3-ethoxypropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.090748
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.3638375
• LogD (pH = 7.4): -1.1648902
• Log P: 0.95819455
• Molar Refractivity: 87.7426 cm^3
• Polarizability: 32.93206 Å^3
• Polar Surface Area: 79.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.61
• LOG S: -0.95
• Polar Surface Area: 79.3 Å^2
• Rotatable Bonds: 7