4-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carbonyl)-6-methylpyrimidin-2-amine

• ChemBase ID: 350286
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: N1(C(=O)c2nc(nc(c2)C)N)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2cc(C)nc(n2)N)C)ccc1OC
• InChI: InChI=1S/C22H31N5O3/c1-15-12-18(25-22(23)24-15)21(28)27-10-5-6-17(14-27)26(2)11-9-16-7-8-19(29-3)20(13-16)30-4/h7-8,12-13,17H,5-6,9-11,14H2,1-4H3,(H2,23,24,25)
• InChIKey: LEYNKSQQAXBNAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carbonyl)-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carbonyl)-6-methylpyrimidin-2-amine
• Synonyms: 4-({3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}carbonyl)-6-methyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.177496
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2520163
• LogD (pH = 7.4): 0.3859787
• Log P: 1.8968093
• Molar Refractivity: 117.9843 cm^3
• Polarizability: 44.377926 Å^3
• Polar Surface Area: 93.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.89
• LOG S: -3.21
• Polar Surface Area: 93.81 Å^2
• Rotatable Bonds: 5