2-(4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 487163
• Molecular Formular: C18H21N7
• Molecular Mass: 335.40624
• Monoisotopic Mass: 335.18584371
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C18H21N7/c19-12-14-2-1-5-21-17(14)24-8-10-25(11-9-24)18-15-3-6-20-7-4-16(15)22-13-23-18/h1-2,5,13,20H,3-4,6-11H2
• InChIKey: XSVSCSRZHUYXGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)pyridine-3-carbonitrile
• Synonyms: 2-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.541633
• LogD (pH = 7.4): -0.43773726
• Log P: 1.6400799
• Molar Refractivity: 98.626 cm^3
• Polarizability: 35.991478 Å^3
• Polar Surface Area: 80.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.24
• LOG S: -1.11
• Polar Surface Area: 80.97 Å^2
• Rotatable Bonds: 2