(1S,2S)-N2-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}-2,3-dihydro-1H-indene-1,2-diamine

• ChemBase ID: 863416
• Molecular Formular: C18H21N5
• Molecular Mass: 307.39284
• Monoisotopic Mass: 307.1796957
• SMILES: c1(n2c(nc(c1)CCC)ccn2)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: CCCc1cc(N[C@H]2Cc3c([C@@H]2N)cccc3)n2c(n1)ccn2
• InChI: InChI=1S/C18H21N5/c1-2-5-13-11-17(23-16(21-13)8-9-20-23)22-15-10-12-6-3-4-7-14(12)18(15)19/h3-4,6-9,11,15,18,22H,2,5,10,19H2,1H3/t15-,18-/m0/s1
• InChIKey: VHIFLHLVBMXMQR-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-N2-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}-2,3-dihydro-1H-indene-1,2-diamine
• IUPAC Traditional name: (1S,2S)-N2-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}-2,3-dihydro-1H-indene-1,2-diamine
• Synonyms: (1S,2S)-N~2~-(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)-1,2-indanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.39398426
• LogD (pH = 7.4): 0.65243226
• Log P: 2.5784285
• Molar Refractivity: 102.2525 cm^3
• Polarizability: 34.806927 Å^3
• Polar Surface Area: 68.24 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: 2.97
• LOG S: -2.97
• Polar Surface Area: 68.24 Å^2
• Rotatable Bonds: 4