2-[1-({1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-amine

• ChemBase ID: 541520
• Molecular Formular: C21H34N8
• Molecular Mass: 398.54826
• Monoisotopic Mass: 398.29064313
• SMILES: n1c(c(c(nc1N1CCCC1)C)C)N1CCC(Cn2nnc(c2)C(N)(C)C)CC1
• Canonical SMILES: Cc1nc(nc(c1C)N1CCC(CC1)Cn1nnc(c1)C(N)(C)C)N1CCCC1
• InChI: InChI=1S/C21H34N8/c1-15-16(2)23-20(28-9-5-6-10-28)24-19(15)27-11-7-17(8-12-27)13-29-14-18(25-26-29)21(3,4)22/h14,17H,5-13,22H2,1-4H3
• InChIKey: DUNRWQUMXOWSNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-amine
• IUPAC Traditional name: 2-[1-({1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]propan-2-amine
• Synonyms: 2-[1-({1-[5,6-dimethyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.3301241
• LogD (pH = 7.4): 1.4755338
• Log P: 3.1158936
• Molar Refractivity: 129.7705 cm^3
• Polarizability: 43.79561 Å^3
• Polar Surface Area: 88.99 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: 2.7
• LOG S: -3.4
• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 5