4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine

• ChemBase ID: 365676
• Molecular Formular: C21H28ClN5
• Molecular Mass: 385.93352
• Monoisotopic Mass: 385.2033236
• SMILES: C1(c2nc(ncc2)NCCN2CCCC2)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)NCCN1CCCC1
• InChI: InChI=1S/C21H28ClN5/c22-18-6-2-1-5-17(18)21(8-11-23-12-9-21)19-7-10-24-20(26-19)25-13-16-27-14-3-4-15-27/h1-2,5-7,10,23H,3-4,8-9,11-16H2,(H,24,25,26)
• InChIKey: BEKBQTYQFGOJKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine
• Synonyms: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-[2-(1-pyrrolidinyl)ethyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.290714
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.980307
• LogD (pH = 7.4): -0.438337
• Log P: 3.1545527
• Molar Refractivity: 123.3405 cm^3
• Polarizability: 42.907604 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.21
• LOG S: -3.75
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 6