N-(2-{[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}ethyl)pyridine-4-carboxamide

• ChemBase ID: 433078
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: n1c(N2CC(CC2)O)ccnc1NCCNC(=O)c1ccncc1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C16H20N6O2/c23-13-4-10-22(11-13)14-3-7-19-16(21-14)20-9-8-18-15(24)12-1-5-17-6-2-12/h1-3,5-7,13,23H,4,8-11H2,(H,18,24)(H,19,20,21)
• InChIKey: LDVZYIPSJQETLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}ethyl)pyridine-4-carboxamide
• IUPAC Traditional name: N-(2-{[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}ethyl)pyridine-4-carboxamide
• Synonyms: N-(2-{[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}ethyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.054307
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.4179809
• LogD (pH = 7.4): -0.34385842
• Log P: -0.17973435
• Molar Refractivity: 92.3703 cm^3
• Polarizability: 33.331116 Å^3
• Polar Surface Area: 103.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.74
• LOG S: -2.23
• Polar Surface Area: 103.27 Å^2
• Rotatable Bonds: 6