5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,3,6-trimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 667023
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: c1(c(=O)n(c(=O)n(c1C)C)C)c1c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1nc2[nH]ccc2c(c1)c1c(C)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C16H19N5O3/c1-9-13(15(23)21(3)16(24)20(9)2)11-8-12(17-6-7-22)19-14-10(11)4-5-18-14/h4-5,8,22H,6-7H2,1-3H3,(H2,17,18,19)
• InChIKey: YDHQHXCEGPTCMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,3,6-trimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,3,6-trimethylpyrimidine-2,4-dione
• Synonyms: 5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,3,6-trimethylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.870091
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.008264644
• LogD (pH = 7.4): 0.08654473
• Log P: 0.087906905
• Molar Refractivity: 91.7157 cm^3
• Polarizability: 33.850075 Å^3
• Polar Surface Area: 101.56 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: 1.53
• LOG S: -2.91
• Polar Surface Area: 104.94 Å^2
• Rotatable Bonds: 4