5-cyclopropyl-N-[3-(dimethylamino)propyl]-N-methyl-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 372220
• Molecular Formular: C24H28N6OS
• Molecular Mass: 448.58372
• Monoisotopic Mass: 448.20453055
• SMILES: c1(c(n(c2nc3c4c(SCc3cn2)cccc4)nc1)C1CC1)C(=O)N(CCCN(C)C)C
• Canonical SMILES: CN(CCCN(C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1SC2)C)C
• InChI: InChI=1S/C24H28N6OS/c1-28(2)11-6-12-29(3)23(31)19-14-26-30(22(19)16-9-10-16)24-25-13-17-15-32-20-8-5-4-7-18(20)21(17)27-24/h4-5,7-8,13-14,16H,6,9-12,15H2,1-3H3
• InChIKey: DQVPEDLCXHDPKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-[3-(dimethylamino)propyl]-N-methyl-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-[3-(dimethylamino)propyl]-N-methyl-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-N-[3-(dimethylamino)propyl]-N-methyl-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.20072003
• LogD (pH = 7.4): 1.2307279
• Log P: 3.1230094
• Molar Refractivity: 131.2563 cm^3
• Polarizability: 50.199665 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.96
• LOG S: -4.51
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6