2-[1-(cyclopropylmethyl)-4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 476482
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1CC(N(CC2CC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C18H29N5O2/c1-13-16(10-19-18(20-13)21(2)3)17(25)23-8-7-22(11-14-4-5-14)15(12-23)6-9-24/h10,14-15,24H,4-9,11-12H2,1-3H3
• InChIKey: LJZFCOFCUHSCHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(cyclopropylmethyl)-4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(cyclopropylmethyl)-4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazin-2-yl]ethanol
• Synonyms: 2-(1-(cyclopropylmethyl)-4-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921739
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7492114
• LogD (pH = 7.4): -0.079651065
• Log P: 0.32324958
• Molar Refractivity: 99.3802 cm^3
• Polarizability: 37.084793 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.59
• LOG S: -2.24
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6