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

• ChemBase ID: 396533
• Molecular Formular: C21H23N5
• Molecular Mass: 345.44082
• Monoisotopic Mass: 345.19534576
• SMILES: n1c(c2c(nc1c1ccccc1)CCNCC2)NCc1ncccc1C
• Canonical SMILES: Cc1cccnc1CNc1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C21H23N5/c1-15-6-5-11-23-19(15)14-24-21-17-9-12-22-13-10-18(17)25-20(26-21)16-7-3-2-4-8-16/h2-8,11,22H,9-10,12-14H2,1H3,(H,24,25,26)
• InChIKey: ZYDBIFWOVCXMRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.165604
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.32610017
• LogD (pH = 7.4): 1.5236381
• Log P: 3.6378446
• Molar Refractivity: 116.3502 cm^3
• Polarizability: 40.285126 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.78
• LOG S: -0.93
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4