4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-propyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 340084
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(Cc2cnccc2)CCC)cn1)O
• Canonical SMILES: CCCN(C(=O)c1cnc(nc1O)c1csc(n1)C)Cc1cccnc1
• InChI: InChI=1S/C18H19N5O2S/c1-3-7-23(10-13-5-4-6-19-8-13)18(25)14-9-20-16(22-17(14)24)15-11-26-12(2)21-15/h4-6,8-9,11H,3,7,10H2,1-2H3,(H,20,22,24)
• InChIKey: KEOYKZHCYCWIID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-propyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-propyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-propyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.581046
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.085346
• LogD (pH = 7.4): 3.1568794
• Log P: 3.158192
• Molar Refractivity: 110.305 cm^3
• Polarizability: 37.903828 Å^3
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.77
• LOG S: -1.25
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 6