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

• ChemBase ID: 574670
• Molecular Formular: C16H15N5O2S
• Molecular Mass: 341.3876
• Monoisotopic Mass: 341.09464575
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)N(Cc1nccs1)CCO
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1)c1ccncc1)Cc1nccs1
• InChI: InChI=1S/C16H15N5O2S/c22-7-6-21(11-14-18-5-8-24-14)16(23)13-9-19-15(20-10-13)12-1-3-17-4-2-12/h1-5,8-10,22H,6-7,11H2
• InChIKey: UNEWOYPUVFDBSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572813
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.19546004
• LogD (pH = 7.4): 0.19757195
• Log P: 0.19759895
• Molar Refractivity: 100.2886 cm^3
• Polarizability: 34.30981 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: -0.03
• LOG S: -2.97
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 6