3-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-N-(thiophen-2-ylmethyl)propanamide

• ChemBase ID: 754019
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: N1(c2c(cncc2)C)CCN(CCC(=O)NCc2sccc2)CCC1
• Canonical SMILES: O=C(NCc1cccs1)CCN1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H26N4OS/c1-16-14-20-7-5-18(16)23-9-3-8-22(11-12-23)10-6-19(24)21-15-17-4-2-13-25-17/h2,4-5,7,13-14H,3,6,8-12,15H2,1H3,(H,21,24)
• InChIKey: LPRAVNUHVOIEFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-N-(thiophen-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-N-(thiophen-2-ylmethyl)propanamide
• Synonyms: 3-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-N-(2-thienylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2968235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7356708
• LogD (pH = 7.4): 0.07678476
• Log P: 2.053202
• Molar Refractivity: 103.2918 cm^3
• Polarizability: 39.154167 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -3.89
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6