diethyl({3-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecane-4-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase ID: 433705
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)CC
• InChI: InChI=1S/C22H31N5O/c1-3-25(4-2)12-18-10-23-21-20(11-24-27(21)14-18)22(28)26-13-17-6-15-5-16(7-17)9-19(26)8-15/h10-11,14-17,19H,3-9,12-13H2,1-2H3/t15-,16+,17+,19-
• InChIKey: MTSVIIXVKMWDQF-DQMAVYJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl({3-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC Traditional name: diethyl({3-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• Synonyms: ({3-[(1R*,3s,6r,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-ylcarbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.41759726
• LogD (pH = 7.4): 1.3428309
• Log P: 2.4070005
• Molar Refractivity: 121.7345 cm^3
• Polarizability: 42.188927 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.99
• LOG S: -2.83
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 5