1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 485892
• Molecular Formular: C21H25N5O4S
• Molecular Mass: 443.5193
• Monoisotopic Mass: 443.16272531
• SMILES: n1(c(c(cn1)C(=O)NCC1OCCOC1)COC)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NCC1COCCO1
• InChI: InChI=1S/C21H25N5O4S/c1-13-8-16(14(2)31-13)18-4-5-22-21(25-18)26-19(12-28-3)17(10-24-26)20(27)23-9-15-11-29-6-7-30-15/h4-5,8,10,15H,6-7,9,11-12H2,1-3H3,(H,23,27)
• InChIKey: YNMVTYUWXQCENY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)pyrazole-4-carboxamide
• Synonyms: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 118.2205 cm^3
• Polarizability: 45.210632 Å^3
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.005367
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.583963
• LogD (pH = 7.4): 2.5839636
• Log P: 2.5839646

供应商提供(Chembridge)

• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 6
• H Acceptors: 8
• H Donor: 1
• Log P: 1.21
• LOG S: -4.77