2-(furan-2-yl)-N-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 616400
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: n1c(nc2c(c1NCc1cscc1)CCNCC2)c1occc1
• Canonical SMILES: N1CCc2c(CC1)c(NCc1ccsc1)nc(n2)c1ccco1
• InChI: InChI=1S/C17H18N4OS/c1-2-15(22-8-1)17-20-14-4-7-18-6-3-13(14)16(21-17)19-10-12-5-9-23-11-12/h1-2,5,8-9,11,18H,3-4,6-7,10H2,(H,19,20,21)
• InChIKey: INVITPKWYXVKLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-N-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 2-(furan-2-yl)-N-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 2-(2-furyl)-N-(3-thienylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.98902
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27227837
• LogD (pH = 7.4): 0.9248343
• Log P: 3.0057912
• Molar Refractivity: 103.4848 cm^3
• Polarizability: 34.918617 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -1.67
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4