5-(1-{[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 317349
• Molecular Formular: C16H19N7OS
• Molecular Mass: 357.43336
• Monoisotopic Mass: 357.13717926
• SMILES: c1(nc(nc2c1CCNCC2)c1occc1)NC(c1sc(nn1)N)C
• Canonical SMILES: Nc1nnc(s1)C(Nc1nc(nc2c1CCNCC2)c1ccco1)C
• InChI: InChI=1S/C16H19N7OS/c1-9(15-22-23-16(17)25-15)19-13-10-4-6-18-7-5-11(10)20-14(21-13)12-3-2-8-24-12/h2-3,8-9,18H,4-7H2,1H3,(H2,17,23)(H,19,20,21)
• InChIKey: JSFFKIVFTNUZRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(1-{[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(2-furyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.121103
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.8825216
• LogD (pH = 7.4): -0.68439496
• Log P: 1.3952751
• Molar Refractivity: 109.7048 cm^3
• Polarizability: 36.202766 Å^3
• Polar Surface Area: 114.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.26
• LOG S: -1.89
• Polar Surface Area: 114.78 Å^2
• Rotatable Bonds: 4