1-(2,6-dimethylpyridin-4-yl)-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine

• ChemBase ID: 401418
• Molecular Formular: C19H26N6
• Molecular Mass: 338.44994
• Monoisotopic Mass: 338.22189486
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H26N6/c1-14-11-16(12-15(2)23-14)24-7-9-25(10-8-24)19-17-3-5-20-6-4-18(17)21-13-22-19/h11-13,20H,3-10H2,1-2H3
• InChIKey: RNKHDDRZBPQBSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylpyridin-4-yl)-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine
• IUPAC Traditional name: 1-(2,6-dimethylpyridin-4-yl)-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine
• Synonyms: 4-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.6399724
• LogD (pH = 7.4): -2.2376175
• Log P: 1.4522665
• Molar Refractivity: 101.7739 cm^3
• Polarizability: 37.679317 Å^3
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -1.61
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 2