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

• ChemBase ID: 644657
• Molecular Formular: C15H22N8
• Molecular Mass: 314.38878
• Monoisotopic Mass: 314.19674274
• SMILES: n1c(nc2c(c1NCCn1nncc1)CCNCC2)NC1CC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCn1nncc1)NC1CC1
• InChI: InChI=1S/C15H22N8/c1-2-11(1)19-15-20-13-4-6-16-5-3-12(13)14(21-15)17-7-9-23-10-8-18-22-23/h8,10-11,16H,1-7,9H2,(H2,17,19,20,21)
• InChIKey: VDJQSTGYVVOGHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 3
• Log P: -1.06
• LOG S: -0.89

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.083271
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.055972
• LogD (pH = 7.4): -1.6713455
• Log P: 0.49952686
• Molar Refractivity: 102.6648 cm^3
• Polarizability: 32.771393 Å^3
• Polar Surface Area: 92.58 Å^2