N4-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 593784
• Molecular Formular: C18H25N7
• Molecular Mass: 339.438
• Monoisotopic Mass: 339.21714384
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: Nc1nc(NCCc2nc(C)c3c(n2)CCC3)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H25N7/c1-11-12-3-2-4-14(12)23-16(22-11)7-10-21-17-13-5-8-20-9-6-15(13)24-18(19)25-17/h20H,2-10H2,1H3,(H3,19,21,24,25)
• InChIKey: RRBTVSPZWMLXJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.60047
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.3433888
• LogD (pH = 7.4): -0.7183633
• Log P: 1.4710343
• Molar Refractivity: 101.1467 cm^3
• Polarizability: 36.640995 Å^3
• Polar Surface Area: 101.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.56
• LOG S: -2.0
• Polar Surface Area: 101.64 Å^2
• Rotatable Bonds: 4