N,6-dimethyl-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase ID: 824608
• Molecular Formular: C21H34N6O
• Molecular Mass: 386.53426
• Monoisotopic Mass: 386.27940974
• SMILES: c1(nc(cc(n1)C)NC)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H34N6O/c1-16-14-19(22-2)24-21(23-16)26-12-7-18(8-13-26)27-11-5-6-17(15-27)20(28)25-9-3-4-10-25/h14,17-18H,3-13,15H2,1-2H3,(H,22,23,24)
• InChIKey: XUDUKFIBENETRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,6-dimethyl-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: N,6-dimethyl-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine
• Synonyms: N,6-dimethyl-2-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.7154686
• LogD (pH = 7.4): -1.0976133
• Log P: 1.3372024
• Molar Refractivity: 115.0313 cm^3
• Polarizability: 42.594418 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.49
• LOG S: -5.0
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 4