2-(2-methyl-3-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}-1H-indol-1-yl)acetamide

• ChemBase ID: 738418
• Molecular Formular: C23H29N5O
• Molecular Mass: 391.50926
• Monoisotopic Mass: 391.23721057
• SMILES: n1(c(c(c2c1cccc2)CN1CCN(c2c(cncc2)C)CCC1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CN1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C23H29N5O/c1-17-14-25-9-8-21(17)27-11-5-10-26(12-13-27)15-20-18(2)28(16-23(24)29)22-7-4-3-6-19(20)22/h3-4,6-9,14H,5,10-13,15-16H2,1-2H3,(H2,24,29)
• InChIKey: KUQJTPVFXUDDPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-3-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}-1H-indol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-methyl-3-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}indol-1-yl)acetamide
• Synonyms: 2-(2-methyl-3-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}-1H-indol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.274395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0062246
• LogD (pH = 7.4): -0.3861241
• Log P: 2.201631
• Molar Refractivity: 117.9387 cm^3
• Polarizability: 45.64903 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -4.6
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 5