4-methyl-5-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]pyrimidin-2-amine

• ChemBase ID: 572472
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: C(=O)(N1[C@@H](C=CC[C@H]1CC=C)c1ccccc1)c1c(nc(nc1)N)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1cnc(nc1C)N)c1ccccc1
• InChI: InChI=1S/C20H22N4O/c1-3-8-16-11-7-12-18(15-9-5-4-6-10-15)24(16)19(25)17-13-22-20(21)23-14(17)2/h3-7,9-10,12-13,16,18H,1,8,11H2,2H3,(H2,21,22,23)/t16-,18+/m1/s1
• InChIKey: KEJWAHCZGMSVLR-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-5-[(2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]pyrimidin-2-amine
• Synonyms: 5-{[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-4-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.978811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.835245
• LogD (pH = 7.4): 2.8372033
• Log P: 2.8372283
• Molar Refractivity: 101.8073 cm^3
• Polarizability: 37.391254 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.23
• LOG S: -4.4
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4