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

• ChemBase ID: 327328
• Molecular Formular: C15H19N5O2S
• Molecular Mass: 333.40866
• Monoisotopic Mass: 333.12594587
• SMILES: c1(nc(sc1)C)C(=O)N1CCc2c(ncnc2CC1)NCCO
• Canonical SMILES: OCCNc1ncnc2c1CCN(CC2)C(=O)c1csc(n1)C
• InChI: InChI=1S/C15H19N5O2S/c1-10-19-13(8-23-10)15(22)20-5-2-11-12(3-6-20)17-9-18-14(11)16-4-7-21/h8-9,21H,2-7H2,1H3,(H,16,17,18)
• InChIKey: TXPWVUSQBWWZML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[7-(2-methyl-1,3-thiazole-4-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[7-(2-methyl-1,3-thiazole-4-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol
• Synonyms: 2-({7-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585202
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.07993389
• LogD (pH = 7.4): -0.025328057
• Log P: -0.024584386
• Molar Refractivity: 89.7702 cm^3
• Polarizability: 32.681896 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.74
• LOG S: -2.31
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 4