N-[(2-propyl-1,3-thiazol-4-yl)methyl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase ID: 779317
• Molecular Formular: C16H17N5S
• Molecular Mass: 311.40468
• Monoisotopic Mass: 311.12046657
• SMILES: n1c(csc1CCC)CNc1nc(c2ncccc2)ccn1
• Canonical SMILES: CCCc1scc(n1)CNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C16H17N5S/c1-2-5-15-20-12(11-22-15)10-19-16-18-9-7-14(21-16)13-6-3-4-8-17-13/h3-4,6-9,11H,2,5,10H2,1H3,(H,18,19,21)
• InChIKey: VCRRCGUKULQDPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-propyl-1,3-thiazol-4-yl)methyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(2-propyl-1,3-thiazol-4-yl)methyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• Synonyms: N-[(2-propyl-1,3-thiazol-4-yl)methyl]-4-(2-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.782222
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.132554
• LogD (pH = 7.4): 3.1354234
• Log P: 3.1354601
• Molar Refractivity: 88.0648 cm^3
• Polarizability: 34.386356 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -3.98
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 6