N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 505433
• Molecular Formular: C17H19ClN6
• Molecular Mass: 342.82596
• Monoisotopic Mass: 342.13597232
• SMILES: c1(c2c(ncn1)CCNCC2)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(c1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C17H19ClN6/c1-24(9-16-22-14-3-2-11(18)8-15(14)23-16)17-12-4-6-19-7-5-13(12)20-10-21-17/h2-3,8,10,19H,4-7,9H2,1H3,(H,22,23)
• InChIKey: AWNBULRSINOWEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.375084
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9034645
• LogD (pH = 7.4): 0.27833867
• Log P: 2.2206664
• Molar Refractivity: 95.8541 cm^3
• Polarizability: 37.137554 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.65
• LOG S: -2.1
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 3