2-(pyridin-2-yl)-N-[1-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 727409
• Molecular Formular: C19H21N5S
• Molecular Mass: 351.46854
• Monoisotopic Mass: 351.1517667
• SMILES: c1(nc(nc2c1CCNCC2)c1ncccc1)NC(c1sccc1)C
• Canonical SMILES: CC(c1cccs1)Nc1nc(nc2c1CCNCC2)c1ccccn1
• InChI: InChI=1S/C19H21N5S/c1-13(17-6-4-12-25-17)22-18-14-7-10-20-11-8-15(14)23-19(24-18)16-5-2-3-9-21-16/h2-6,9,12-13,20H,7-8,10-11H2,1H3,(H,22,23,24)
• InChIKey: JUXBMHFPEVLBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)-N-[1-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 2-(pyridin-2-yl)-N-[1-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 2-pyridin-2-yl-N-[1-(2-thienyl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Polarizability: 38.99441 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 17.824274
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.40754962
• LogD (pH = 7.4): 1.598599
• Log P: 3.6876323
• Molar Refractivity: 112.7679 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 2.71
• LOG S: -3.07