6-(2-hydroxyethyl)-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 383072
• Molecular Formular: C19H21N5O3S
• Molecular Mass: 399.46674
• Monoisotopic Mass: 399.13651056
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NC)NC(=O)c1nn2c(c1)ncc(c2)CCO
• Canonical SMILES: OCCc1cnc2n(c1)nc(c2)C(=O)Nc1sc2c(c1C(=O)NC)CCCC2
• InChI: InChI=1S/C19H21N5O3S/c1-20-18(27)16-12-4-2-3-5-14(12)28-19(16)22-17(26)13-8-15-21-9-11(6-7-25)10-24(15)23-13/h8-10,25H,2-7H2,1H3,(H,20,27)(H,22,26)
• InChIKey: VLCORDGNZBUGGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-hydroxyethyl)-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: 6-(2-hydroxyethyl)-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: 6-(2-hydroxyethyl)-N-{3-[(methylamino)carbonyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.200495
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.9074585
• LogD (pH = 7.4): 2.9068143
• Log P: 2.9074671
• Molar Refractivity: 118.1671 cm^3
• Polarizability: 39.15562 Å^3
• Polar Surface Area: 108.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.58
• LOG S: -3.46
• Polar Surface Area: 108.62 Å^2
• Rotatable Bonds: 5