5-{[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 382843
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(=O)[nH]c(=O)[nH]c1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CN1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H19N5O2/c27-20-14(10-22-21(28)23-20)11-26-9-8-18-17(12-26)19(25-24-18)16-7-3-5-13-4-1-2-6-15(13)16/h1-7,10H,8-9,11-12H2,(H,24,25)(H2,22,23,27,28)
• InChIKey: JZKPDJYGTWTCTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.675354
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.19116864
• LogD (pH = 7.4): 1.4220642
• Log P: 1.7506326
• Molar Refractivity: 106.6398 cm^3
• Polarizability: 42.503555 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.04
• LOG S: -4.52
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 3