N-(propan-2-yl)-4-{[2-(thiophen-2-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase ID: 841112
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: C(=O)(N1CCc2c(ncnc2CC1)NCCc1sccc1)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CCc2c(CC1)c(ncn2)NCCc1cccs1)C
• InChI: InChI=1S/C18H25N5OS/c1-13(2)22-18(24)23-9-6-15-16(7-10-23)20-12-21-17(15)19-8-5-14-4-3-11-25-14/h3-4,11-13H,5-10H2,1-2H3,(H,22,24)(H,19,20,21)
• InChIKey: BWPFPBUCIOQGPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-4-{[2-(thiophen-2-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC Traditional name: N-isopropyl-4-{[2-(thiophen-2-yl)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• Synonyms: N-isopropyl-4-{[2-(2-thienyl)ethyl]amino}-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 102.639 cm^3
• Polarizability: 37.884487 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.770209
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.175754
• LogD (pH = 7.4): 2.2323914
• Log P: 2.2331645

供应商提供(Chembridge)

• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 3.16
• LOG S: -4.52