2-methyl-2-[4-(morpholin-4-yl)-2-[(1-propylpyrrolidin-3-yl)amino]pyrimidin-5-yl]propanoic acid

• ChemBase ID: 723425
• Molecular Formular: C19H31N5O3
• Molecular Mass: 377.48114
• Monoisotopic Mass: 377.24268988
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NC1CN(CC1)CCC)N1CCOCC1
• Canonical SMILES: CCCN1CCC(C1)Nc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C19H31N5O3/c1-4-6-23-7-5-14(13-23)21-18-20-12-15(19(2,3)17(25)26)16(22-18)24-8-10-27-11-9-24/h12,14H,4-11,13H2,1-3H3,(H,25,26)(H,20,21,22)
• InChIKey: WMEVKHPVOIDZFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[4-(morpholin-4-yl)-2-[(1-propylpyrrolidin-3-yl)amino]pyrimidin-5-yl]propanoic acid
• IUPAC Traditional name: 2-methyl-2-[4-(morpholin-4-yl)-2-[(1-propylpyrrolidin-3-yl)amino]pyrimidin-5-yl]propanoic acid
• Synonyms: 2-methyl-2-{4-morpholin-4-yl-2-[(1-propylpyrrolidin-3-yl)amino]pyrimidin-5-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.43929
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.8095464
• LogD (pH = 7.4): -0.47521055
• Log P: -0.47683924
• Molar Refractivity: 106.9201 cm^3
• Polarizability: 39.73957 Å^3
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.61
• LOG S: -4.54
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 7