2-chloro-N-[2-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]benzamide

• ChemBase ID: 724704
• Molecular Formular: C17H20ClN5O
• Molecular Mass: 345.8266
• Monoisotopic Mass: 345.13563797
• SMILES: c12c(ncnc1CCNCC2)NCCNC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)NCCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H20ClN5O/c18-14-4-2-1-3-12(14)17(24)21-10-9-20-16-13-5-7-19-8-6-15(13)22-11-23-16/h1-4,11,19H,5-10H2,(H,21,24)(H,20,22,23)
• InChIKey: PVTIBXMKQHFQHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]benzamide
• IUPAC Traditional name: 2-chloro-N-(2-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ylamino}ethyl)benzamide
• Synonyms: 2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.594345
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6705446
• LogD (pH = 7.4): -0.5697632
• Log P: 1.513775
• Molar Refractivity: 96.8333 cm^3
• Polarizability: 35.69554 Å^3
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.95
• LOG S: -2.53
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 5