N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 442861
• Molecular Formular: C20H22N6
• Molecular Mass: 346.42888
• Monoisotopic Mass: 346.19059473
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)NCc1n[nH]c2c1CCC2
• Canonical SMILES: c1ccc(cc1)c1nc(NCc2n[nH]c3c2CCC3)c2c(n1)CNCC2
• InChI: InChI=1S/C20H22N6/c1-2-5-13(6-3-1)19-23-17-11-21-10-9-15(17)20(24-19)22-12-18-14-7-4-8-16(14)25-26-18/h1-3,5-6,21H,4,7-12H2,(H,25,26)(H,22,23,24)
• InChIKey: FGHTTXJYOLAHOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: 2-phenyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.415033
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.61183095
• LogD (pH = 7.4): 2.3674161
• Log P: 3.167271
• Molar Refractivity: 115.3666 cm^3
• Polarizability: 39.074554 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.63
• LOG S: -2.11
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 4