N4-methyl-N2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine

• ChemBase ID: 838054
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: n1c(c2c(nc1NCC1Cc3c(OCC1)cccc3)CCC2)NC
• Canonical SMILES: CNc1nc(NCC2CCOc3c(C2)cccc3)nc2c1CCC2
• InChI: InChI=1S/C19H24N4O/c1-20-18-15-6-4-7-16(15)22-19(23-18)21-12-13-9-10-24-17-8-3-2-5-14(17)11-13/h2-3,5,8,13H,4,6-7,9-12H2,1H3,(H2,20,21,22,23)
• InChIKey: WMOBUTVIVVAWJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-methyl-N2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-methyl-N2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine
• Synonyms: N~4~-methyl-N~2~-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.720066
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6796161
• LogD (pH = 7.4): 3.0050454
• Log P: 3.3416085
• Molar Refractivity: 98.9986 cm^3
• Polarizability: 35.96682 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.48
• LOG S: -4.54
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 4