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

• ChemBase ID: 622224
• Molecular Formular: C17H19N7S
• Molecular Mass: 353.44466
• Monoisotopic Mass: 353.14226464
• SMILES: c1(nc(cs1)CCNc1c2c(ncn1)CCNCC2)c1ncccn1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H19N7S/c1-5-19-16(20-6-1)17-24-12(10-25-17)2-9-21-15-13-3-7-18-8-4-14(13)22-11-23-15/h1,5-6,10-11,18H,2-4,7-9H2,(H,21,22,23)
• InChIKey: IULNILWOFHDHAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7632396
• LogD (pH = 7.4): -0.5639877
• Log P: 1.527422
• Molar Refractivity: 120.0034 cm^3
• Polarizability: 36.51426 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.06
• LOG S: -1.67
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 5