N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 786960
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1(ncc(C(=O)NCC2(CCNC2)O)cn1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCC1(O)CNCC1
• InChI: InChI=1S/C16H19N5O2/c22-14(20-11-16(23)6-7-17-10-16)12-8-18-15(19-9-12)21-13-4-2-1-3-5-13/h1-5,8-9,17,23H,6-7,10-11H2,(H,20,22)(H,18,19,21)
• InChIKey: OSSJUNLPHFLCAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-[(3-hydroxy-3-pyrrolidinyl)methyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.728376
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.1731067
• LogD (pH = 7.4): -2.766117
• Log P: 0.060228765
• Molar Refractivity: 86.6025 cm^3
• Polarizability: 32.747955 Å^3
• Polar Surface Area: 99.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.45
• LOG S: -2.41
• Polar Surface Area: 99.17 Å^2
• Rotatable Bonds: 5