4-({1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl}amino)pyrimidine-5-carboxylic acid

• ChemBase ID: 645657
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: C12(C(C3CN(C1)CCN(C2)C3)Nc1c(C(=O)O)cncn1)c1ccccc1
• Canonical SMILES: OC(=O)c1cncnc1NC1C2CN3CC1(CN(C2)CC3)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c26-19(27)16-8-21-13-22-18(16)23-17-14-9-24-6-7-25(10-14)12-20(17,11-24)15-4-2-1-3-5-15/h1-5,8,13-14,17H,6-7,9-12H2,(H,26,27)(H,21,22,23)
• InChIKey: NZNAPCGABLMDBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}amino)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-({1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}amino)pyrimidine-5-carboxylic acid
• Synonyms: 4-[(1-phenyl-3,6-diazatricyclo[4.3.1.1~3,8~]undec-9-yl)amino]pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3178003
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.3525229
• LogD (pH = 7.4): -1.1080151
• Log P: -1.1009285
• Molar Refractivity: 104.0467 cm^3
• Polarizability: 38.966682 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.68
• LOG S: -2.95
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 4