N,N-dimethyl-2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase ID: 592861
• Molecular Formular: C20H32N8
• Molecular Mass: 384.52168
• Monoisotopic Mass: 384.27499306
• SMILES: n1(c(nnc1C1CCN(c2nc(N(C)C)ccn2)CC1)CN1CCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1nccc(n1)N(C)C)CN1CCCCC1
• InChI: InChI=1S/C20H32N8/c1-25(2)17-7-10-21-20(22-17)28-13-8-16(9-14-28)19-24-23-18(26(19)3)15-27-11-5-4-6-12-27/h7,10,16H,4-6,8-9,11-15H2,1-3H3
• InChIKey: JTOHRZLVVPGICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: N,N-dimethyl-2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• Synonyms: N,N-dimethyl-2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.7174204
• LogD (pH = 7.4): 1.6730677
• Log P: 1.9415174
• Molar Refractivity: 116.1553 cm^3
• Polarizability: 42.037315 Å^3
• Polar Surface Area: 66.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.15
• LOG S: -3.69
• Polar Surface Area: 66.21 Å^2
• Rotatable Bonds: 5