2-[2-cyclopropyl-4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]pyrazine

• ChemBase ID: 839119
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: n1c(c2c(nc1C1CC1)CCN(c1nccnc1)CC2)N1CC=CC1
• Canonical SMILES: c1cnc(cn1)N1CCc2c(CC1)nc(nc2N1CC=CC1)C1CC1
• InChI: InChI=1S/C19H22N6/c1-2-10-25(9-1)19-15-5-11-24(17-13-20-7-8-21-17)12-6-16(15)22-18(23-19)14-3-4-14/h1-2,7-8,13-14H,3-6,9-12H2
• InChIKey: YCCHQTBRSUUGFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-cyclopropyl-4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]pyrazine
• IUPAC Traditional name: 2-[2-cyclopropyl-4-(2,5-dihydropyrrol-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]pyrazine
• Synonyms: 2-cyclopropyl-4-(2,5-dihydro-1H-pyrrol-1-yl)-7-pyrazin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4453645
• LogD (pH = 7.4): 2.9247022
• Log P: 2.9360776
• Molar Refractivity: 100.3653 cm^3
• Polarizability: 36.21141 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.57
• LOG S: -2.98
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3