N,N,5-trimethyl-2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase ID: 835371
• Molecular Formular: C21H31N7
• Molecular Mass: 381.51774
• Monoisotopic Mass: 381.26409403
• SMILES: n1c(N2CC(c3cc(nc(n3)C)N3CCCC3)CCC2)ncc(c1N(C)C)C
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C21H31N7/c1-15-13-22-21(25-20(15)26(3)4)28-11-7-8-17(14-28)18-12-19(24-16(2)23-18)27-9-5-6-10-27/h12-13,17H,5-11,14H2,1-4H3
• InChIKey: MXJLAQYEOAQBDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,5-trimethyl-2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: N,N,5-trimethyl-2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyrimidin-4-amine
• Synonyms: N,N,5-trimethyl-2-{3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.5085218
• LogD (pH = 7.4): 4.3797464
• Log P: 4.50771
• Molar Refractivity: 116.6857 cm^3
• Polarizability: 42.004272 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.74
• LOG S: -5.17
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4