2-(3-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}propanamido)acetic acid

• ChemBase ID: 754545
• Molecular Formular: C13H19N5O4
• Molecular Mass: 309.32106
• Monoisotopic Mass: 309.14370411
• SMILES: c1(nc(c(C(=O)NCCC(=O)NCC(=O)O)cn1)C)N(C)C
• Canonical SMILES: O=C(NCC(=O)O)CCNC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C13H19N5O4/c1-8-9(6-16-13(17-8)18(2)3)12(22)14-5-4-10(19)15-7-11(20)21/h6H,4-5,7H2,1-3H3,(H,14,22)(H,15,19)(H,20,21)
• InChIKey: VCBSSURVHWXQCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}propanamido)acetic acid
• IUPAC Traditional name: (3-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}propanamido)acetic acid
• Synonyms: N-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-beta-alanylglycine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4633904
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.6747053
• LogD (pH = 7.4): -4.8019834
• Log P: -1.8837605
• Molar Refractivity: 79.251 cm^3
• Polarizability: 29.071215 Å^3
• Polar Surface Area: 124.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.61
• LOG S: -2.25
• Polar Surface Area: 124.52 Å^2
• Rotatable Bonds: 7