2-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-(pyrrolidine-1-carbonyl)pyridine

• ChemBase ID: 786748
• Molecular Formular: C21H21ClN4O
• Molecular Mass: 380.87064
• Monoisotopic Mass: 380.14038899
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)c1cc(C(=O)N2CCCC2)ccn1
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)c1nccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H21ClN4O/c22-15-3-4-18-16(12-15)17-13-26(10-6-19(17)24-18)20-11-14(5-7-23-20)21(27)25-8-1-2-9-25/h3-5,7,11-12,24H,1-2,6,8-10,13H2
• InChIKey: LITUJZPTZGJZNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-(pyrrolidine-1-carbonyl)pyridine
• IUPAC Traditional name: 2-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-(pyrrolidine-1-carbonyl)pyridine
• Synonyms: 8-chloro-2-[4-(1-pyrrolidinylcarbonyl)-2-pyridinyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7922735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2700448
• LogD (pH = 7.4): 3.3196592
• Log P: 3.3203325
• Molar Refractivity: 108.8574 cm^3
• Polarizability: 41.40897 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.51
• LOG S: -4.12
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2