(3R,4S)-3,4-dimethyl-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]piperidin-4-ol

• ChemBase ID: 502625
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: C(=O)(c1c(nc(N2CCN(CC2)C)nc1)C)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C18H29N5O2/c1-13-12-23(6-5-18(13,3)25)16(24)15-11-19-17(20-14(15)2)22-9-7-21(4)8-10-22/h11,13,25H,5-10,12H2,1-4H3/t13-,18+/m1/s1
• InChIKey: KOVKLSMRSHZKCZ-ACJLOTCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-3,4-dimethyl-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]piperidin-4-ol
• IUPAC Traditional name: (3R,4S)-3,4-dimethyl-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]piperidin-4-ol
• Synonyms: (3R*,4S*)-3,4-dimethyl-1-{[4-methyl-2-(4-methyl-1-piperazinyl)-5-pyrimidinyl]carbonyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716353
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4784951
• LogD (pH = 7.4): -0.008699154
• Log P: 0.19100733
• Molar Refractivity: 99.3892 cm^3
• Polarizability: 37.084614 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.76
• LOG S: -2.38
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2