1-[2-(cyclopropylmethyl)-7-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile

• ChemBase ID: 465411
• Molecular Formular: C19H27N5
• Molecular Mass: 325.45118
• Monoisotopic Mass: 325.22664589
• SMILES: c1(c2c(nc(n1)CC1CC1)CCN(CC2)C)N1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)c1nc(CC2CC2)nc2c1CCN(CC2)C
• InChI: InChI=1S/C19H27N5/c1-23-9-6-16-17(7-10-23)21-18(11-14-4-5-14)22-19(16)24-8-2-3-15(12-20)13-24/h14-15H,2-11,13H2,1H3
• InChIKey: ZWEYXYRDNDRBLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(cyclopropylmethyl)-7-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile
• IUPAC Traditional name: 1-[2-(cyclopropylmethyl)-7-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile
• Synonyms: 1-[2-(cyclopropylmethyl)-7-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.2924723
• LogD (pH = 7.4): 2.0709221
• Log P: 2.7921586
• Molar Refractivity: 97.2998 cm^3
• Polarizability: 36.239655 Å^3
• Polar Surface Area: 56.05 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: 1.49
• LOG S: -2.1
• Polar Surface Area: 56.05 Å^2
• Rotatable Bonds: 3