{1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}(pyridin-3-yl)methanol

• ChemBase ID: 738441
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: n1c(N2CCC(C(c3cnccc3)O)CC2)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)C(c1cccnc1)O
• InChI: InChI=1S/C16H21N5O/c1-17-14-4-8-19-16(20-14)21-9-5-12(6-10-21)15(22)13-3-2-7-18-11-13/h2-4,7-8,11-12,15,22H,5-6,9-10H2,1H3,(H,17,19,20)
• InChIKey: PWCZHYLQHGIBRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}(pyridin-3-yl)methanol
• IUPAC Traditional name: {1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}(pyridin-3-yl)methanol
• Synonyms: {1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}(pyridin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.983944
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.037392616
• LogD (pH = 7.4): 1.0885499
• Log P: 1.249029
• Molar Refractivity: 88.2724 cm^3
• Polarizability: 32.28841 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -1.18
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4