N2-cyclopropyl-N4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 731862
• Molecular Formular: C16H23N7S
• Molecular Mass: 345.46572
• Monoisotopic Mass: 345.17356477
• SMILES: n1c(nc2c(c1NCCc1nnc(s1)C)CCNCC2)NC1CC1
• Canonical SMILES: Cc1nnc(s1)CCNc1nc(NC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C16H23N7S/c1-10-22-23-14(24-10)6-9-18-15-12-4-7-17-8-5-13(12)20-16(21-15)19-11-2-3-11/h11,17H,2-9H2,1H3,(H2,18,19,20,21)
• InChIKey: SYVADJXWIOREOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-cyclopropyl-N4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N2-cyclopropyl-N4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~2~-cyclopropyl-N~4~-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.084631
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.9780645
• LogD (pH = 7.4): -1.5877506
• Log P: 0.5835849
• Molar Refractivity: 99.7263 cm^3
• Polarizability: 35.5249 Å^3
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.64
• LOG S: -1.47
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 6