N4-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase ID: 657801
• Molecular Formular: C16H20N6
• Molecular Mass: 296.3702
• Monoisotopic Mass: 296.17494467
• SMILES: n1c(c2c(nc1N)CNCC2)NCc1cc2c(nc1)CCC2
• Canonical SMILES: Nc1nc(NCc2cnc3c(c2)CCC3)c2c(n1)CNCC2
• InChI: InChI=1S/C16H20N6/c17-16-21-14-9-18-5-4-12(14)15(22-16)20-8-10-6-11-2-1-3-13(11)19-7-10/h6-7,18H,1-5,8-9H2,(H3,17,20,21,22)
• InChIKey: OFWWORGVGBHSOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• Synonyms: N~4~-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.333872
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.6904935
• LogD (pH = 7.4): 0.41092
• Log P: 1.0349426
• Molar Refractivity: 88.8245 cm^3
• Polarizability: 32.22983 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.01
• LOG S: 0.08
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 3