N-cyclohexyl-N,4-dimethyl-5-{1-[(pyridin-2-ylmethyl)amino]ethyl}pyrimidin-2-amine

• ChemBase ID: 639696
• Molecular Formular: C20H29N5
• Molecular Mass: 339.47776
• Monoisotopic Mass: 339.24229595
• SMILES: c1(nc(c(cn1)C(NCc1ncccc1)C)C)N(C1CCCCC1)C
• Canonical SMILES: CC(c1cnc(nc1C)N(C1CCCCC1)C)NCc1ccccn1
• InChI: InChI=1S/C20H29N5/c1-15(22-13-17-9-7-8-12-21-17)19-14-23-20(24-16(19)2)25(3)18-10-5-4-6-11-18/h7-9,12,14-15,18,22H,4-6,10-11,13H2,1-3H3
• InChIKey: SREVDHUNZCQGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N,4-dimethyl-5-{1-[(pyridin-2-ylmethyl)amino]ethyl}pyrimidin-2-amine
• IUPAC Traditional name: N-cyclohexyl-N,4-dimethyl-5-{1-[(pyridin-2-ylmethyl)amino]ethyl}pyrimidin-2-amine
• Synonyms: N-cyclohexyl-N,4-dimethyl-5-{1-[(2-pyridinylmethyl)amino]ethyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4071273
• LogD (pH = 7.4): 3.0093973
• Log P: 3.3304024
• Molar Refractivity: 102.3029 cm^3
• Polarizability: 39.354637 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -4.67
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6