2-hydroxy-1-{4-[methyl(thiophen-2-ylmethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one

• ChemBase ID: 355250
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: c12c(N(Cc3sccc3)C)ncnc1CCN(C(=O)CO)CC2
• Canonical SMILES: OCC(=O)N1CCc2c(CC1)c(ncn2)N(Cc1cccs1)C
• InChI: InChI=1S/C16H20N4O2S/c1-19(9-12-3-2-8-23-12)16-13-4-6-20(15(22)10-21)7-5-14(13)17-11-18-16/h2-3,8,11,21H,4-7,9-10H2,1H3
• InChIKey: BPROTSQKOCQDSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-{4-[methyl(thiophen-2-ylmethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one
• IUPAC Traditional name: 2-hydroxy-1-{4-[methyl(thiophen-2-ylmethyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethanone
• Synonyms: 2-{4-[methyl(2-thienylmethyl)amino]-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.632642
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0557125
• LogD (pH = 7.4): 1.0984339
• Log P: 1.0990075
• Molar Refractivity: 90.9698 cm^3
• Polarizability: 33.790543 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -2.69
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4