N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase ID: 510091
• Molecular Formular: C21H31N7
• Molecular Mass: 381.51774
• Monoisotopic Mass: 381.26409403
• SMILES: n1c(nc(cc1N1CCC(NCc2nc(cc(n2)C)C)CC1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C21H31N7/c1-15-12-16(2)24-19(23-15)14-22-18-6-10-27(11-7-18)20-13-17(3)25-21(26-20)28-8-4-5-9-28/h12-13,18,22H,4-11,14H2,1-3H3
• InChIKey: XIGJKGKJFLOSHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC Traditional name: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• Synonyms: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1329345
• LogD (pH = 7.4): 1.7598282
• Log P: 2.5270255
• Molar Refractivity: 114.0985 cm^3
• Polarizability: 42.391415 Å^3
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.95
• LOG S: -3.49
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 5