2-methyl-6-(2-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine

• ChemBase ID: 410340
• Molecular Formular: C27H30N4S
• Molecular Mass: 442.6189
• Monoisotopic Mass: 442.21911798
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1sc(cc1)CN1CCCC1
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C27H30N4S/c1-19-7-6-10-25(28-19)27-26-23(22-8-2-3-9-24(22)29-26)13-16-31(27)18-21-12-11-20(32-21)17-30-14-4-5-15-30/h2-3,6-12,27,29H,4-5,13-18H2,1H3
• InChIKey: HLGPKDZZTCJXGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(2-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine
• IUPAC Traditional name: 2-methyl-6-(2-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine
• Synonyms: 1-(6-methyl-2-pyridinyl)-2-{[5-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 132.5149 cm^3
• Polarizability: 52.378906 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: 16.23755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6556138
• LogD (pH = 7.4): 3.3819153
• Log P: 5.0218816

供应商提供(Chembridge)

• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 4.69
• LOG S: -5.56