N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 766506
• Molecular Formular: C13H18N6S
• Molecular Mass: 290.38722
• Monoisotopic Mass: 290.13136561
• SMILES: n1nc(sc1CCNc1c2c(ncn1)CCNCC2)C
• Canonical SMILES: Cc1nnc(s1)CCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C13H18N6S/c1-9-18-19-12(20-9)4-7-15-13-10-2-5-14-6-3-11(10)16-8-17-13/h8,14H,2-7H2,1H3,(H,15,16,17)
• InChIKey: HVOHJLXLKZAUFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2180908
• LogD (pH = 7.4): -2.117288
• Log P: -0.033543807
• Molar Refractivity: 82.3753 cm^3
• Polarizability: 29.588062 Å^3
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.06
• LOG S: -1.57
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 4