4-methyl-2-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 341722
• Molecular Formular: C21H23N7O
• Molecular Mass: 389.45362
• Monoisotopic Mass: 389.19640839
• SMILES: c12n(c(cc(n1)C(=O)N1C(c3nc4c([nH]3)cccc4C)CCC1)C(C)C)ncn2
• Canonical SMILES: O=C(N1CCCC1c1[nH]c2c(n1)c(C)ccc2)c1nc2ncnn2c(c1)C(C)C
• InChI: InChI=1S/C21H23N7O/c1-12(2)17-10-15(25-21-22-11-23-28(17)21)20(29)27-9-5-8-16(27)19-24-14-7-4-6-13(3)18(14)26-19/h4,6-7,10-12,16H,5,8-9H2,1-3H3,(H,24,26)
• InChIKey: YWFBLOZJZLLUEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}pyrrolidin-2-yl)-4-methyl-1H-1,3-benzodiazole
• Synonyms: 7-isopropyl-5-{[2-(4-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.903975
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.997896
• LogD (pH = 7.4): 3.1952415
• Log P: 3.1985247
• Molar Refractivity: 121.4276 cm^3
• Polarizability: 42.112907 Å^3
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.05
• LOG S: -4.05
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 3