5-({5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}amino)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 690990
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1nc2c(cn1)CCC2)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1ncc2c(n1)CCC2)C(=O)O
• InChI: InChI=1S/C19H25N5O2/c1-2-8-24-16-7-6-13(9-14(16)18(23-24)19(25)26)20-11-17-21-10-12-4-3-5-15(12)22-17/h10,13,20H,2-9,11H2,1H3,(H,25,26)
• InChIKey: GZBDILGHOUOLAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}amino)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-({5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}amino)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 5-[(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)amino]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.053193
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.353484
• LogD (pH = 7.4): -0.53324234
• Log P: -0.3540668
• Molar Refractivity: 109.9785 cm^3
• Polarizability: 37.236168 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.73
• LOG S: -3.27
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6