3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[2-(propan-2-yl)pyrimidine-4-carbonyl]piperidin-3-yl]propanoic acid

• ChemBase ID: 510433
• Molecular Formular: C21H33N5O3
• Molecular Mass: 403.51842
• Monoisotopic Mass: 403.25833994
• SMILES: N1(C(=O)c2nc(ncc2)C(C)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C21H33N5O3/c1-15(2)20-22-8-6-17(23-20)21(29)26-9-7-18(16(14-26)4-5-19(27)28)25-12-10-24(3)11-13-25/h6,8,15-16,18H,4-5,7,9-14H2,1-3H3,(H,27,28)/t16-,18+/m1/s1
• InChIKey: SUKAAANKDGKOMT-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[2-(propan-2-yl)pyrimidine-4-carbonyl]piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-(2-isopropylpyrimidine-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-[(2-isopropylpyrimidin-4-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5828583
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.6464424
• LogD (pH = 7.4): -1.6558056
• Log P: -1.6437876
• Molar Refractivity: 111.8329 cm^3
• Polarizability: 42.899002 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.37
• LOG S: -3.14
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 6