N-cyclopropyl-7-(pyrazin-2-yl)-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 469600
• Molecular Formular: C20H21N7
• Molecular Mass: 359.42764
• Monoisotopic Mass: 359.18584371
• SMILES: c1(nc(nc2c1CCN(c1nccnc1)CC2)c1ccncc1)NC1CC1
• Canonical SMILES: c1cnc(cn1)N1CCc2c(CC1)c(NC1CC1)nc(n2)c1ccncc1
• InChI: InChI=1S/C20H21N7/c1-2-15(1)24-20-16-5-11-27(18-13-22-9-10-23-18)12-6-17(16)25-19(26-20)14-3-7-21-8-4-14/h3-4,7-10,13,15H,1-2,5-6,11-12H2,(H,24,25,26)
• InChIKey: LQAYAVZXFPWUJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-7-(pyrazin-2-yl)-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-cyclopropyl-7-(pyrazin-2-yl)-2-(pyridin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-cyclopropyl-7-pyrazin-2-yl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.887335
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9864887
• LogD (pH = 7.4): 2.2473521
• Log P: 2.251931
• Molar Refractivity: 116.2227 cm^3
• Polarizability: 39.269043 Å^3
• Polar Surface Area: 79.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.34
• LOG S: -2.96
• Polar Surface Area: 79.72 Å^2
• Rotatable Bonds: 4