2-(adamantan-1-yl)-4-hydroxy-N-{[1-(methoxymethyl)cyclopropyl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 663653
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: C12(c3nc(c(C(=O)NCC4(CC4)COC)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: COCC1(CNC(=O)c2cnc(nc2O)C23CC4CC(C3)CC(C2)C4)CC1
• InChI: InChI=1S/C21H29N3O3/c1-27-12-20(2-3-20)11-23-17(25)16-10-22-19(24-18(16)26)21-7-13-4-14(8-21)6-15(5-13)9-21/h10,13-15H,2-9,11-12H2,1H3,(H,23,25)(H,22,24,26)
• InChIKey: QBDHKNFVHYDQHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-4-hydroxy-N-{[1-(methoxymethyl)cyclopropyl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(adamantan-1-yl)-4-hydroxy-N-{[1-(methoxymethyl)cyclopropyl]methyl}pyrimidine-5-carboxamide
• Synonyms: 2-(1-adamantyl)-4-hydroxy-N-{[1-(methoxymethyl)cyclopropyl]methyl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.872709
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6135097
• LogD (pH = 7.4): 3.613371
• Log P: 3.6135128
• Molar Refractivity: 102.2268 cm^3
• Polarizability: 39.175713 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 2.67
• LOG S: -4.19